N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide

C28H28FN3O4 — CID 657003

IUPACN-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1
InChIKeyQXALMENQPNPILV-ANFMQWFKSA-N
MW489.55 g/mol
LogP3.98
Rot. Bonds7

About N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide

N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide (PubChem CID 657003) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide
PubChem CID657003
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC NameN-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1
InChIKeyQXALMENQPNPILV-ANFMQWFKSA-N
XLogP3.98
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(2-Fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoic acid (3R)-3-[(pyridine-4-carbonyl)amino]-azepan-4-YL ester
CID 657001
N-{(3R,4R)-4-[4-(2-Fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoylamino]-azepan-3-YL}isonicotinamide
CID 657002
(3R,4R)-N-{4-[4-(2-Fluoro-6-hydroxy-3-methoxy-benzoyl)-benzyloxy]-azepan-3-YL}-isonicotinamide
CID 657016
N-[4-({4-[5-(Dimethylamino)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-YL]isonicotinamide
CID 5289255
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
N-((3R,4R)-4-{[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzyl]amino}azepan-3-yl)isonicotinamide trihydrochloride
CID 11317863
Synta66
CID 11337104
4-(2-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68515257
3''-Methoxy-biphenyl-4-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 14570080
3''-Methoxy-biphenyl-4-carboxylic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14570083
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride
CID 23645850

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide (CID 657003) is N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide is COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.
What is the InChIKey of N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide?
The InChIKey is QXALMENQPNPILV-ANFMQWFKSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1.
What are the key properties of N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide?
N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).