N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide

C29H23F4N3O5 — CID 46212266

IUPACN-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide
SMILESO=C(NC1(C(=O)N[C@H]2CC(=O)c3ccccc3N(Cc3ccc(OC(F)(F)F)cc3)C2=O)CC1)c1ccccc1F
InChIInChI=1S/C29H23F4N3O5/c30-21-7-3-1-5-19(21)25(38)35-28(13-14-28)27(40)34-22-15-24(37)20-6-2-4-8-23(20)36(26(22)39)16-17-9-11-18(12-10-17)41-29(31,32)33/h1-12,22H,13-16H2,(H,34,40)(H,35,38)/t22-/m0/s1
InChIKeySHCZGXIVSASCQE-QFIPXVFZSA-N
MW569.51 g/mol
LogP4.29
Rot. Bonds7

About N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide

N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide (PubChem CID 46212266) has the molecular formula C29H23F4N3O5 and a molecular weight of 569.51 g/mol. Its IUPAC name is N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide
PubChem CID46212266
Molecular FormulaC29H23F4N3O5
Molecular Weight569.51 g/mol
Exact Mass569.16
IUPAC NameN-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide
SMILESO=C(NC1(C(=O)N[C@H]2CC(=O)c3ccccc3N(Cc3ccc(OC(F)(F)F)cc3)C2=O)CC1)c1ccccc1F
InChIInChI=1S/C29H23F4N3O5/c30-21-7-3-1-5-19(21)25(38)35-28(13-14-28)27(40)34-22-15-24(37)20-6-2-4-8-23(20)36(26(22)39)16-17-9-11-18(12-10-17)41-29(31,32)33/h1-12,22H,13-16H2,(H,34,40)(H,35,38)/t22-/m0/s1
InChIKeySHCZGXIVSASCQE-QFIPXVFZSA-N
XLogP4.29
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 75150278
N-[1-[[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 46212071
tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
CID 46189899
1-amino-N-[(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide
CID 87383833
pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate
CID 123949079
tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274459
tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 147993800
tert-butyl N-[(3R)-7-bromo-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874488
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[(3R)-7-(hydrazinecarbonyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874041
4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035157

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide?
The IUPAC name of N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide (CID 46212266) is N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide is O=C(NC1(C(=O)N[C@H]2CC(=O)c3ccccc3N(Cc3ccc(OC(F)(F)F)cc3)C2=O)CC1)c1ccccc1F.
What is the InChIKey of N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide?
The InChIKey is SHCZGXIVSASCQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H23F4N3O5/c30-21-7-3-1-5-19(21)25(38)35-28(13-14-28)27(40)34-22-15-24(37)20-6-2-4-8-23(20)36(26(22)39)16-17-9-11-18(12-10-17)41-29(31,32)33/h1-12,22H,13-16H2,(H,34,40)(H,35,38)/t22-/m0/s1.
What are the key properties of N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide?
N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide has a molecular weight of 569.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide is sourced from PubChem (CID 46212266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).