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

C27H28FN3O5 — CID 657016

IUPACN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1
InChIKeyPDMPNESLWSOZQA-IFMALSPDSA-N
MW493.54 g/mol
LogP3.23
Rot. Bonds8

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

N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide (PubChem CID 657016) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide
PubChem CID657016
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1
InChIKeyPDMPNESLWSOZQA-IFMALSPDSA-N
XLogP3.23
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
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]methoxy]azepan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide (CID 657016) is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide is COc1ccc(O)c(C(=O)c2ccc(CO[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]methoxy]azepan-3-yl]pyridine-4-carboxamide?
The InChIKey is PDMPNESLWSOZQA-IFMALSPDSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide?
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 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]methoxy]azepan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 657016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).