(3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide

C22H28FN5O3 — CID 175645658

IUPAC(3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide
SMILESCOc1cccc(F)c1C(=O)N[C@H]1CC[C@@H](C(=O)NCCc2cnccn2)CN(C)C1
InChIInChI=1S/C22H28FN5O3/c1-28-13-15(21(29)26-9-8-16-12-24-10-11-25-16)6-7-17(14-28)27-22(30)20-18(23)4-3-5-19(20)31-2/h3-5,10-12,15,17H,6-9,13-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,17+/m1/s1
InChIKeyGYDPXLZUKYBJNG-WBVHZDCISA-N
MW429.50 g/mol
LogP1.42
Rot. Bonds7

About (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide

(3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide (PubChem CID 175645658) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide
PubChem CID175645658
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name(3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide
SMILESCOc1cccc(F)c1C(=O)N[C@H]1CC[C@@H](C(=O)NCCc2cnccn2)CN(C)C1
InChIInChI=1S/C22H28FN5O3/c1-28-13-15(21(29)26-9-8-16-12-24-10-11-25-16)6-7-17(14-28)27-22(30)20-18(23)4-3-5-19(20)31-2/h3-5,10-12,15,17H,6-9,13-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,17+/m1/s1
InChIKeyGYDPXLZUKYBJNG-WBVHZDCISA-N
XLogP1.42
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide with MolForge

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Related Compounds

1-methyl-N-[4-(2-pyrazin-2-ylethylcarbamoyl)cyclohexyl]pyrrole-2-carboxamide
CID 169414482
cis-(1S,3R)-3-[(2-fluoro-6-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675723
N-(4-bromocyclohexyl)-2-fluoro-6-methoxybenzamide
CID 114309013
N-(4-aminocyclohexyl)-2-fluoro-6-methoxybenzamide;hydrochloride
CID 119475803
(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide
CID 176504767
1-methyl-N-(2-pyrazin-2-ylethyl)azepane-2-carboxamide
CID 72838302
(3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide
CID 175640880
(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
CID 165427863
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-methoxybenzamide
CID 119619869
(3R)-1-methyl-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
CID 138539048
N-(azepan-4-yl)-2-fluoro-6-methoxybenzamide
CID 105059143
2-fluoro-6-hydroxy-N-(1-methylpiperidin-3-yl)benzamide
CID 104917016

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide (CID 175645658) is (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide is COc1cccc(F)c1C(=O)N[C@H]1CC[C@@H](C(=O)NCCc2cnccn2)CN(C)C1.
What is the InChIKey of (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide?
The InChIKey is GYDPXLZUKYBJNG-WBVHZDCISA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-28-13-15(21(29)26-9-8-16-12-24-10-11-25-16)6-7-17(14-28)27-22(30)20-18(23)4-3-5-19(20)31-2/h3-5,10-12,15,17H,6-9,13-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,17+/m1/s1.
What are the key properties of (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide?
(3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide is sourced from PubChem (CID 175645658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).