N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide

C27H29FN4O4 — CID 11317863

IUPACN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(CN[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C27H29FN4O4/c1-36-23-9-8-22(33)24(25(23)28)26(34)18-6-4-17(5-7-18)15-31-20-3-2-12-30-16-21(20)32-27(35)19-10-13-29-14-11-19/h4-11,13-14,20-21,30-31,33H,2-3,12,15-16H2,1H3,(H,32,35)/t20-,21-/m1/s1
InChIKeyIJSCWNUPUAQTRD-NHCUHLMSSA-N
MW492.55 g/mol
LogP2.81
Rot. Bonds8

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

N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide (PubChem CID 11317863) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide
PubChem CID11317863
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(CN[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C27H29FN4O4/c1-36-23-9-8-22(33)24(25(23)28)26(34)18-6-4-17(5-7-18)15-31-20-3-2-12-30-16-21(20)32-27(35)19-10-13-29-14-11-19/h4-11,13-14,20-21,30-31,33H,2-3,12,15-16H2,1H3,(H,32,35)/t20-,21-/m1/s1
InChIKeyIJSCWNUPUAQTRD-NHCUHLMSSA-N
XLogP2.81
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide (CID 11317863) is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide is COc1ccc(O)c(C(=O)c2ccc(CN[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.
What is the InChIKey of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide?
The InChIKey is IJSCWNUPUAQTRD-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-36-23-9-8-22(33)24(25(23)28)26(34)18-6-4-17(5-7-18)15-31-20-3-2-12-30-16-21(20)32-27(35)19-10-13-29-14-11-19/h4-11,13-14,20-21,30-31,33H,2-3,12,15-16H2,1H3,(H,32,35)/t20-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide?
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methylamino]azepan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 11317863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).