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

C24H25F4N3O3 — CID 90087002

IUPAC(2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCC[C@H](C(N)=O)C(CCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2c(F)cccc2-c2ccccc21
InChIInChI=1S/C24H25F4N3O3/c1-2-6-16(21(29)32)17(11-12-24(26,27)28)22(33)31-20-15-8-4-3-7-13(15)14-9-5-10-18(25)19(14)30-23(20)34/h3-5,7-10,16-17,20H,2,6,11-12H2,1H3,(H2,29,32)(H,30,34)(H,31,33)/t16-,17?,20-/m0/s1
InChIKeyXZTWECDAYSAASI-CGOHPFHYSA-N
MW479.47 g/mol
LogP4.46
Rot. Bonds8

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

(2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90087002) has the molecular formula C24H25F4N3O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is (2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID90087002
Molecular FormulaC24H25F4N3O3
Molecular Weight479.47 g/mol
Exact Mass479.18
IUPAC Name(2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCC[C@H](C(N)=O)C(CCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2c(F)cccc2-c2ccccc21
InChIInChI=1S/C24H25F4N3O3/c1-2-6-16(21(29)32)17(11-12-24(26,27)28)22(33)31-20-15-8-4-3-7-13(15)14-9-5-10-18(25)19(14)30-23(20)34/h3-5,7-10,16-17,20H,2,6,11-12H2,1H3,(H2,29,32)(H,30,34)(H,31,33)/t16-,17?,20-/m0/s1
InChIKeyXZTWECDAYSAASI-CGOHPFHYSA-N
XLogP4.46
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.46
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-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 90087002) is (2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide is CCC[C@H](C(N)=O)C(CCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2c(F)cccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is XZTWECDAYSAASI-CGOHPFHYSA-N. The full InChI is InChI=1S/C24H25F4N3O3/c1-2-6-16(21(29)32)17(11-12-24(26,27)28)22(33)31-20-15-8-4-3-7-13(15)14-9-5-10-18(25)19(14)30-23(20)34/h3-5,7-10,16-17,20H,2,6,11-12H2,1H3,(H2,29,32)(H,30,34)(H,31,33)/t16-,17?,20-/m0/s1.
What are the key properties of (2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(7S)-4-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 479.47 g/mol, XLogP of 4.46, 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-fluoro-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90087002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).