7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C30H30ClF4N5O3 — CID 164740181

About 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164740181) has the molecular formula C30H30ClF4N5O3 and a molecular weight of 620.05 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164740181
• Molecular Formula: C30H30ClF4N5O3
• Molecular Weight: 620.05 g/mol
• Exact Mass: 619.20
• IUPAC Name: 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CC(F)C(F)C2)C[C@H]1C
• InChI: InChI=1S/C30H30ClF4N5O3/c1-4-25(41)38-9-16(3)39(10-15(38)2)29-20-8-21(31)26(19-6-5-17(32)7-22(19)33)28-27(20)40(30(42)36-29)18(14-43-28)11-37-12-23(34)24(35)13-37/h4-8,15-16,18,23-24H,1,9-14H2,2-3H3/t15-,16+,18?,23?,24?/m1/s1
• InChIKey: HRUDVVUTMPBSNL-HZFUZJBHSA-N
• XLogP: 4.53
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.05
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164740181) is 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CC(F)C(F)C2)C[C@H]1C.

What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is HRUDVVUTMPBSNL-HZFUZJBHSA-N. The full InChI is InChI=1S/C30H30ClF4N5O3/c1-4-25(41)38-9-16(3)39(10-15(38)2)29-20-8-21(31)26(19-6-5-17(32)7-22(19)33)28-27(20)40(30(42)36-29)18(14-43-28)11-37-12-23(34)24(35)13-37/h4-8,15-16,18,23-24H,1,9-14H2,2-3H3/t15-,16+,18?,23?,24?/m1/s1.

What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 620.05 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-(2,4-difluorophenyl)-12-[(3,4-difluoropyrrolidin-1-yl)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).