8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

C90H97ClF4N12O9S3 — CID 165035435

About 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (PubChem CID 165035435) has the molecular formula C90H97ClF4N12O9S3 and a molecular weight of 1698.49 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• PubChem CID: 165035435
• Molecular Formula: C90H97ClF4N12O9S3
• Molecular Weight: 1698.49 g/mol
• Exact Mass: 1696.63
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C)cc24)SCC(OC2CC2)C3)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SCC(OC2CC2)C3)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)SCC(OC2CC2)C3)C[C@@H]1C
• InChI: InChI=1S/C30H32ClFN4O3S.C30H32F2N4O3S.C30H33FN4O3S/c1-5-25(37)36-17(3)12-34(13-18(36)4)29-22-10-16(2)26(19-6-9-24(32)23(31)11-19)28-27(22)35(30(38)33-29)14-21(15-40-28)39-20-7-8-20;1-5-25(37)36-17(3)12-34(13-18(36)4)29-23-10-16(2)26(22-9-6-19(31)11-24(22)32)28-27(23)35(30(38)33-29)14-21(15-40-28)39-20-7-8-20;1-5-25(36)35-18(3)13-33(14-19(35)4)29-24-12-17(2)26(20-6-8-21(31)9-7-20)28-27(24)34(30(37)32-29)15-23(16-39-28)38-22-10-11-22/h2*5-6,9-11,17-18,20-21H,1,7-8,12-15H2,2-4H3;5-9,12,18-19,22-23H,1,10-11,13-16H2,2-4H3/t2*17-,18+,21?;18-,19+,23?
• InChIKey: NHRPDPUXTDSIMD-RWAONECXSA-N
• XLogP: 15.12
• TPSA: 203.01 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.49
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The IUPAC name of 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (CID 165035435) is 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C)cc24)SCC(OC2CC2)C3)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SCC(OC2CC2)C3)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)SCC(OC2CC2)C3)C[C@@H]1C.

What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The InChIKey is NHRPDPUXTDSIMD-RWAONECXSA-N. The full InChI is InChI=1S/C30H32ClFN4O3S.C30H32F2N4O3S.C30H33FN4O3S/c1-5-25(37)36-17(3)12-34(13-18(36)4)29-22-10-16(2)26(19-6-9-24(32)23(31)11-19)28-27(22)35(30(38)33-29)14-21(15-40-28)39-20-7-8-20;1-5-25(37)36-17(3)12-34(13-18(36)4)29-23-10-16(2)26(22-9-6-19(31)11-24(22)32)28-27(23)35(30(38)33-29)14-21(15-40-28)39-20-7-8-20;1-5-25(36)35-18(3)13-33(14-19(35)4)29-24-12-17(2)26(20-6-8-21(31)9-7-20)28-27(24)34(30(37)32-29)15-23(16-39-28)38-22-10-11-22/h2*5-6,9-11,17-18,20-21H,1,7-8,12-15H2,2-4H3;5-9,12,18-19,22-23H,1,10-11,13-16H2,2-4H3/t2*17-,18+,21?;18-,19+,23?.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one has a molecular weight of 1698.49 g/mol, XLogP of 15.12, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-12-cyclopropyloxy-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-8-(2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one;12-cyclopropyloxy-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is sourced from PubChem (CID 165035435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).