N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide

C33H35FN4O4 — CID 18917452

IUPACN-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCC=C(CC(=O)N2CCN(C)CC2)c2cc(F)ccc21
InChIInChI=1S/C33H35FN4O4/c1-22-7-4-5-9-26(22)32(40)35-25-11-12-27(30(21-25)42-3)33(41)38-14-6-8-23(28-20-24(34)10-13-29(28)38)19-31(39)37-17-15-36(2)16-18-37/h4-5,7-13,20-21H,6,14-19H2,1-3H3,(H,35,40)
InChIKeyDASSRIXQAZMFQA-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.99
Rot. Bonds6

About N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide

N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (PubChem CID 18917452) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
PubChem CID18917452
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC NameN-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCC=C(CC(=O)N2CCN(C)CC2)c2cc(F)ccc21
InChIInChI=1S/C33H35FN4O4/c1-22-7-4-5-9-26(22)32(40)35-25-11-12-27(30(21-25)42-3)33(41)38-14-6-8-23(28-20-24(34)10-13-29(28)38)19-31(39)37-17-15-36(2)16-18-37/h4-5,7-13,20-21H,6,14-19H2,1-3H3,(H,35,40)
InChIKeyDASSRIXQAZMFQA-UHFFFAOYSA-N
XLogP4.99
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-Methoxy-phenyl)-4-(4-phenyl-piperazin-1-ylmethyl)-benzamide
CID 653541
2-methoxy-N-[4-(spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclohexene]-1-carbonyl)phenyl]benzamide
CID 44332239
N-[2-(2-methoxybenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964196
2-methoxy-N-[2-(2-methoxybenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964974
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-methoxybenzamide
CID 145965187
2-methoxy-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145976599
2-methoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970799
2-Methoxy-4-[3-(4-phenoxy-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 9806086
2-Methoxy-4-[3-(4-phenylamino-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 10255474
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 10434776
2-Methoxy-4-[3-(3-phenylamino-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 10436090
3-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-4-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983980

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (CID 18917452) is N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCC=C(CC(=O)N2CCN(C)CC2)c2cc(F)ccc21.
What is the InChIKey of N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
The InChIKey is DASSRIXQAZMFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-22-7-4-5-9-26(22)32(40)35-25-11-12-27(30(21-25)42-3)33(41)38-14-6-8-23(28-20-24(34)10-13-29(28)38)19-31(39)37-17-15-36(2)16-18-37/h4-5,7-13,20-21H,6,14-19H2,1-3H3,(H,35,40).
What are the key properties of N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?
N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide has a molecular weight of 570.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-fluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 18917452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).