(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide

C38H35ClFN3O3 — CID 69061662

About (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide

(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide (PubChem CID 69061662) has the molecular formula C38H35ClFN3O3 and a molecular weight of 636.17 g/mol. Its IUPAC name is (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide
• PubChem CID: 69061662
• Molecular Formula: C38H35ClFN3O3
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.24
• IUPAC Name: (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide
• SMILES: C=CC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H35ClFN3O3/c1-2-8-30(36(41)44)31(20-23-15-16-23)37(45)42-35-29-13-4-3-11-27(29)28-12-5-6-14-34(28)43(38(35)46)22-24-9-7-10-25(19-24)26-17-18-33(40)32(39)21-26/h2-7,9-14,17-19,21,23,30-31,35H,1,8,15-16,20,22H2,(H2,41,44)(H,42,45)/t30-,31+,35?/m0/s1
• InChIKey: XNOVTSLDGPBWMH-ZWGMHZRLSA-N
• XLogP: 7.61
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide (CID 69061662) is (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide.

What is the SMILES notation for (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide?

The canonical SMILES for (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)c2ccccc2-c2ccccc21.

What is the InChIKey of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide?

The InChIKey is XNOVTSLDGPBWMH-ZWGMHZRLSA-N. The full InChI is InChI=1S/C38H35ClFN3O3/c1-2-8-30(36(41)44)31(20-23-15-16-23)37(45)42-35-29-13-4-3-11-27(29)28-12-5-6-14-34(28)43(38(35)46)22-24-9-7-10-25(19-24)26-17-18-33(40)32(39)21-26/h2-7,9-14,17-19,21,23,30-31,35H,1,8,15-16,20,22H2,(H2,41,44)(H,42,45)/t30-,31+,35?/m0/s1.

What are the key properties of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide?

(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide has a molecular weight of 636.17 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69061662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).