N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C30H31ClFN3O2 — CID 18917335

IUPACN-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC/C(=C/CCN(C)C)c3cc(F)ccc32)c(Cl)c1
InChIInChI=1S/C30H31ClFN3O2/c1-20-8-4-5-11-24(20)29(36)33-23-13-14-25(27(31)19-23)30(37)35-17-7-10-21(9-6-16-34(2)3)26-18-22(32)12-15-28(26)35/h4-5,8-9,11-15,18-19H,6-7,10,16-17H2,1-3H3,(H,33,36)/b21-9-
InChIKeyRHNIDRXQTUKATR-NKVSQWTQSA-N
MW520.05 g/mol
LogP6.82
Rot. Bonds6

About N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 18917335) has the molecular formula C30H31ClFN3O2 and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID18917335
Molecular FormulaC30H31ClFN3O2
Molecular Weight520.05 g/mol
Exact Mass519.21
IUPAC NameN-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC/C(=C/CCN(C)C)c3cc(F)ccc32)c(Cl)c1
InChIInChI=1S/C30H31ClFN3O2/c1-20-8-4-5-11-24(20)29(36)33-23-13-14-25(27(31)19-23)30(37)35-17-7-10-21(9-6-16-34(2)3)26-18-22(32)12-15-28(26)35/h4-5,8-9,11-15,18-19H,6-7,10,16-17H2,1-3H3,(H,33,36)/b21-9-
InChIKeyRHNIDRXQTUKATR-NKVSQWTQSA-N
XLogP6.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70062130
N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
CID 18940518
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046
N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 70063154
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[3-chloro-4-[5-(cyclopentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 19607923
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(2-methylphenyl)methanone
CID 47168679
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433
2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
CID 67043076
N-[4-[(5E)-5-(cyanomethylidene)-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 11796452

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 18917335) is N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC/C(=C/CCN(C)C)c3cc(F)ccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is RHNIDRXQTUKATR-NKVSQWTQSA-N. The full InChI is InChI=1S/C30H31ClFN3O2/c1-20-8-4-5-11-24(20)29(36)33-23-13-14-25(27(31)19-23)30(37)35-17-7-10-21(9-6-16-34(2)3)26-18-22(32)12-15-28(26)35/h4-5,8-9,11-15,18-19H,6-7,10,16-17H2,1-3H3,(H,33,36)/b21-9-.
What are the key properties of N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 520.05 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 18917335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).