N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene

C52H64FN3O4S — CID 155708897

IUPACN-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene
SMILESCC.CC(=O)c1ccc(C2=Cc3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(C)cnc4C)cc3)CC2)s1.CCC1(CC(C)C)CCOCC1.Cc1cccc(F)c1C
InChIInChI=1S/C31H27N3O3S.C11H22O.C8H9F.C2H6/c1-19-16-26(20(2)32-18-19)30(36)33-25-10-8-22(9-11-25)31(37)34-15-14-24(17-23-6-4-5-7-27(23)34)29-13-12-28(38-29)21(3)35;1-4-11(9-10(2)3)5-7-12-8-6-11;1-6-4-3-5-8(9)7(6)2;1-2/h4-13,16-18H,14-15H2,1-3H3,(H,33,36);10H,4-9H2,1-3H3;3-5H,1-2H3;1-2H3
InChIKeyAHFRSHSRIRTYOU-UHFFFAOYSA-N
MW846.17 g/mol
LogP13.51
Rot. Bonds8

About N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene

N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene (PubChem CID 155708897) has the molecular formula C52H64FN3O4S and a molecular weight of 846.17 g/mol. Its IUPAC name is N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene.

Molecular Properties

Compound NameN-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene
PubChem CID155708897
Molecular FormulaC52H64FN3O4S
Molecular Weight846.17 g/mol
Exact Mass845.46
IUPAC NameN-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene
SMILESCC.CC(=O)c1ccc(C2=Cc3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(C)cnc4C)cc3)CC2)s1.CCC1(CC(C)C)CCOCC1.Cc1cccc(F)c1C
InChIInChI=1S/C31H27N3O3S.C11H22O.C8H9F.C2H6/c1-19-16-26(20(2)32-18-19)30(36)33-25-10-8-22(9-11-25)31(37)34-15-14-24(17-23-6-4-5-7-27(23)34)29-13-12-28(38-29)21(3)35;1-4-11(9-10(2)3)5-7-12-8-6-11;1-6-4-3-5-8(9)7(6)2;1-2/h4-13,16-18H,14-15H2,1-3H3,(H,33,36);10H,4-9H2,1-3H3;3-5H,1-2H3;1-2H3
InChIKeyAHFRSHSRIRTYOU-UHFFFAOYSA-N
XLogP13.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.17
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 155204847
N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 155205015
N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene
CID 155708910
N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 158280937
N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide
CID 155200601
N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 158783725
N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 155200539
5-[1-[4-[[2-[3-ethyl-3-(2-methoxyethyl)azetidin-1-yl]-5-methylpyridine-3-carbonyl]amino]benzoyl]-5-methyl-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155708920
N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide
CID 155708883
N-[4-[4-[(3-fluoropyridine-2-carbonyl)amino]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 137384443
N-[4-[(2R)-3-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 162701464
5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 159243423

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene?
The IUPAC name of N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene (CID 155708897) is N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene.
What is the SMILES notation for N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene?
The canonical SMILES for N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene is CC.CC(=O)c1ccc(C2=Cc3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(C)cnc4C)cc3)CC2)s1.CCC1(CC(C)C)CCOCC1.Cc1cccc(F)c1C.
What is the InChIKey of N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene?
The InChIKey is AHFRSHSRIRTYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S.C11H22O.C8H9F.C2H6/c1-19-16-26(20(2)32-18-19)30(36)33-25-10-8-22(9-11-25)31(37)34-15-14-24(17-23-6-4-5-7-27(23)34)29-13-12-28(38-29)21(3)35;1-4-11(9-10(2)3)5-7-12-8-6-11;1-6-4-3-5-8(9)7(6)2;1-2/h4-13,16-18H,14-15H2,1-3H3,(H,33,36);10H,4-9H2,1-3H3;3-5H,1-2H3;1-2H3.
What are the key properties of N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene?
N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene has a molecular weight of 846.17 g/mol, XLogP of 13.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene is sourced from PubChem (CID 155708897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).