1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C28H32ClF2N5O3S — CID 167115436

About 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167115436) has the molecular formula C28H32ClF2N5O3S and a molecular weight of 592.11 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167115436
• Molecular Formula: C28H32ClF2N5O3S
• Molecular Weight: 592.11 g/mol
• Exact Mass: 591.19
• IUPAC Name: 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3CC(OCCN)CSc4c(-c5ccc(F)cc5F)c(Cl)cc2c43)C[C@@H]1C
• InChI: InChI=1S/C28H32ClF2N5O3S/c1-4-23(37)36-15(2)11-34(12-16(36)3)27-20-10-21(29)24(19-6-5-17(30)9-22(19)31)26-25(20)35(28(38)33-27)13-18(14-40-26)39-8-7-32/h4-6,9-10,15-16,18,28,38H,1,7-8,11-14,32H2,2-3H3/t15-,16+,18?,28?
• InChIKey: VJSCCEFNHOAJPR-CCZKCVOCSA-N
• XLogP: 3.68
• TPSA: 94.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.11
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 167115436) is 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3CC(OCCN)CSc4c(-c5ccc(F)cc5F)c(Cl)cc2c43)C[C@@H]1C.

What is the InChIKey of 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is VJSCCEFNHOAJPR-CCZKCVOCSA-N. The full InChI is InChI=1S/C28H32ClF2N5O3S/c1-4-23(37)36-15(2)11-34(12-16(36)3)27-20-10-21(29)24(19-6-5-17(30)9-22(19)31)26-25(20)35(28(38)33-27)13-18(14-40-26)39-8-7-32/h4-6,9-10,15-16,18,28,38H,1,7-8,11-14,32H2,2-3H3/t15-,16+,18?,28?.

What are the key properties of 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 592.11 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-4-[12-(2-aminoethoxy)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167115436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).