1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C20H20N4O2 — CID 97390103

IUPAC1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=C(c1ccc[nH]1)N1CCc2ccc(=O)n(Cc3ccncc3)c2CC1
InChIInChI=1S/C20H20N4O2/c25-19-4-3-16-7-12-23(20(26)17-2-1-9-22-17)13-8-18(16)24(19)14-15-5-10-21-11-6-15/h1-6,9-11,22H,7-8,12-14H2
InChIKeyYAWWHKSWEGCYRY-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.86
Rot. Bonds3

About 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97390103) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97390103
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=C(c1ccc[nH]1)N1CCc2ccc(=O)n(Cc3ccncc3)c2CC1
InChIInChI=1S/C20H20N4O2/c25-19-4-3-16-7-12-23(20(26)17-2-1-9-22-17)13-8-18(16)24(19)14-15-5-10-21-11-6-15/h1-6,9-11,22H,7-8,12-14H2
InChIKeyYAWWHKSWEGCYRY-UHFFFAOYSA-N
XLogP1.86
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97466869
4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56715027
1-(pyridin-3-ylmethyl)-9-(1H-pyrrole-2-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 134076661
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 127893675
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
(6R)-6-[[(3R)-oxolan-3-yl]amino]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 97466759
9-(1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131685889
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403090

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97390103) is 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is O=C(c1ccc[nH]1)N1CCc2ccc(=O)n(Cc3ccncc3)c2CC1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is YAWWHKSWEGCYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19-4-3-16-7-12-23(20(26)17-2-1-9-22-17)13-8-18(16)24(19)14-15-5-10-21-11-6-15/h1-6,9-11,22H,7-8,12-14H2.
What are the key properties of 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 348.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).