N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide

C30H25F2N3O3 — CID 90993994

IUPACN-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide
SMILESC=CC(F)(F)CNC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)cc1
InChIInChI=1S/C30H25F2N3O3/c1-2-30(31,32)19-34-28(36)20-7-9-21(10-8-20)29(37)35-13-14-38-27-12-11-22(15-25(27)18-35)24-16-23-5-3-4-6-26(23)33-17-24/h2-12,15-17H,1,13-14,18-19H2,(H,34,36)
InChIKeyAHKKYXNTBDSKEC-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.49
Rot. Bonds6

About N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide

N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide (PubChem CID 90993994) has the molecular formula C30H25F2N3O3 and a molecular weight of 513.54 g/mol. Its IUPAC name is N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide.

Molecular Properties

Compound NameN-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide
PubChem CID90993994
Molecular FormulaC30H25F2N3O3
Molecular Weight513.54 g/mol
Exact Mass513.19
IUPAC NameN-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide
SMILESC=CC(F)(F)CNC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)cc1
InChIInChI=1S/C30H25F2N3O3/c1-2-30(31,32)19-34-28(36)20-7-9-21(10-8-20)29(37)35-13-14-38-27-12-11-22(15-25(27)18-35)24-16-23-5-3-4-6-26(23)33-17-24/h2-12,15-17H,1,13-14,18-19H2,(H,34,36)
InChIKeyAHKKYXNTBDSKEC-UHFFFAOYSA-N
XLogP5.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604319
(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 90979077
(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604537
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-propylbenzamide
CID 59604312
2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71183652
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 59604900
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
CID 59604461
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide?
The IUPAC name of N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide (CID 90993994) is N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide.
What is the SMILES notation for N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide?
The canonical SMILES for N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide is C=CC(F)(F)CNC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)cc1.
What is the InChIKey of N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide?
The InChIKey is AHKKYXNTBDSKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O3/c1-2-30(31,32)19-34-28(36)20-7-9-21(10-8-20)29(37)35-13-14-38-27-12-11-22(15-25(27)18-35)24-16-23-5-3-4-6-26(23)33-17-24/h2-12,15-17H,1,13-14,18-19H2,(H,34,36).
What are the key properties of N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide?
N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide has a molecular weight of 513.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide is sourced from PubChem (CID 90993994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).