N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide

C25H24ClN5O4 — CID 11866019

About N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide

N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 11866019) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide
• PubChem CID: 11866019
• Molecular Formula: C25H24ClN5O4
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide
• SMILES: COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3cc(C)n(C)n3)[C@H]1C(=O)N2
• InChI: InChI=1S/C25H24ClN5O4/c1-13-10-20(29-30(13)2)23(32)28-19-8-9-31-22(19)24(33)27-18-6-4-14(11-17(18)25(31)34)16-12-15(26)5-7-21(16)35-3/h4-7,10-12,19,22H,8-9H2,1-3H3,(H,27,33)(H,28,32)/t19-,22-/m0/s1
• InChIKey: OIEGLNSHLYMATR-UGKGYDQZSA-N
• XLogP: 3.02
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide?

The IUPAC name of N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide (CID 11866019) is N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3cc(C)n(C)n3)[C@H]1C(=O)N2.

What is the InChIKey of N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide?

The InChIKey is OIEGLNSHLYMATR-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-13-10-20(29-30(13)2)23(32)28-19-8-9-31-22(19)24(33)27-18-6-4-14(11-17(18)25(31)34)16-12-15(26)5-7-21(16)35-3/h4-7,10-12,19,22H,8-9H2,1-3H3,(H,27,33)(H,28,32)/t19-,22-/m0/s1.

What are the key properties of N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide?

N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 493.95 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 11866019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).