(6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C28H30ClF2N5O3 — CID 167220979

About (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220979) has the molecular formula C28H30ClF2N5O3 and a molecular weight of 558.03 g/mol. Its IUPAC name is (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220979
• Molecular Formula: C28H30ClF2N5O3
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.20
• IUPAC Name: (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc(F)c(Cl)c(F)c1)C(=O)N([C@@H](C)c1ccc(C(C)(C)O)nc1)C[C@H]3C
• InChI: InChI=1S/C28H30ClF2N5O3/c1-14-8-22-19(13-34(14)26(37)18-9-20(30)24(29)21(31)10-18)25-27(38)35(12-15(2)36(25)33-22)16(3)17-6-7-23(32-11-17)28(4,5)39/h6-7,9-11,14-16,39H,8,12-13H2,1-5H3/t14-,15-,16+/m1/s1
• InChIKey: YAWGIAJLUIGJTI-OAGGEKHMSA-N
• XLogP: 4.80
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220979) is (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc(F)c(Cl)c(F)c1)C(=O)N([C@@H](C)c1ccc(C(C)(C)O)nc1)C[C@H]3C.

What is the InChIKey of (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is YAWGIAJLUIGJTI-OAGGEKHMSA-N. The full InChI is InChI=1S/C28H30ClF2N5O3/c1-14-8-22-19(13-34(14)26(37)18-9-20(30)24(29)21(31)10-18)25-27(38)35(12-15(2)36(25)33-22)16(3)17-6-7-23(32-11-17)28(4,5)39/h6-7,9-11,14-16,39H,8,12-13H2,1-5H3/t14-,15-,16+/m1/s1.

What are the key properties of (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 558.03 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).