(2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C24H22ClF6N3O3 — CID 90087212

IUPAC(2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)C(CCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2c(Cl)cccc2-c2ccccc21
InChIInChI=1S/C24H22ClF6N3O3/c25-17-7-3-6-13-12-4-1-2-5-14(12)19(22(37)33-18(13)17)34-21(36)16(9-11-24(29,30)31)15(20(32)35)8-10-23(26,27)28/h1-7,15-16,19H,8-11H2,(H2,32,35)(H,33,37)(H,34,36)/t15-,16?,19-/m0/s1
InChIKeyCPXNDCVLYGKMOK-QLYZIHHJSA-N
MW549.90 g/mol
LogP5.52
Rot. Bonds8

About (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90087212) has the molecular formula C24H22ClF6N3O3 and a molecular weight of 549.90 g/mol. Its IUPAC name is (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID90087212
Molecular FormulaC24H22ClF6N3O3
Molecular Weight549.90 g/mol
Exact Mass549.13
IUPAC Name(2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)C(CCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2c(Cl)cccc2-c2ccccc21
InChIInChI=1S/C24H22ClF6N3O3/c25-17-7-3-6-13-12-4-1-2-5-14(12)19(22(37)33-18(13)17)34-21(36)16(9-11-24(29,30)31)15(20(32)35)8-10-23(26,27)28/h1-7,15-16,19H,8-11H2,(H2,32,35)(H,33,37)(H,34,36)/t15-,16?,19-/m0/s1
InChIKeyCPXNDCVLYGKMOK-QLYZIHHJSA-N
XLogP5.52
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 90087212) is (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](CCC(F)(F)F)C(CCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2c(Cl)cccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is CPXNDCVLYGKMOK-QLYZIHHJSA-N. The full InChI is InChI=1S/C24H22ClF6N3O3/c25-17-7-3-6-13-12-4-1-2-5-14(12)19(22(37)33-18(13)17)34-21(36)16(9-11-24(29,30)31)15(20(32)35)8-10-23(26,27)28/h1-7,15-16,19H,8-11H2,(H2,32,35)(H,33,37)(H,34,36)/t15-,16?,19-/m0/s1.
What are the key properties of (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 549.90 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(7S)-4-chloro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90087212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).