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

C22H27N3O3 — CID 155871441

IUPAC7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCc1ccc(C(=O)N2CCc3ccc(=O)n(CC4CCOCC4)c3CC2)cn1
InChIInChI=1S/C22H27N3O3/c1-16-2-3-19(14-23-16)22(27)24-10-6-18-4-5-21(26)25(20(18)7-11-24)15-17-8-12-28-13-9-17/h2-5,14,17H,6-13,15H2,1H3
InChIKeyJJDDKGHQPWUSHX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.22
Rot. Bonds3

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

7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 155871441) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID155871441
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCc1ccc(C(=O)N2CCc3ccc(=O)n(CC4CCOCC4)c3CC2)cn1
InChIInChI=1S/C22H27N3O3/c1-16-2-3-19(14-23-16)22(27)24-10-6-18-4-5-21(26)25(20(18)7-11-24)15-17-8-12-28-13-9-17/h2-5,14,17H,6-13,15H2,1H3
InChIKeyJJDDKGHQPWUSHX-UHFFFAOYSA-N
XLogP2.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one with MolForge

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Related Compounds

1-(cyclopropylmethyl)-7-(pyridazine-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97411617
1-(cyclopropylmethyl)-7-[(2R)-oxolane-2-carbonyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97466847
1-(cyclopropylmethyl)-7-(2,5-dimethylfuran-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97466843
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615240
[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 134072768
1-(2-methoxyethyl)-7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 134078748
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-3-pyridinyl)methanone
CID 10445416
1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 51082370
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
N-[(6S)-1-(cyclopropylmethyl)-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]morpholine-4-carboxamide
CID 97406161
(3-aminoazetidin-1-yl)-(6-methyl-3-pyridinyl)methanone
CID 63753826

Frequently Asked Questions

What is the IUPAC name of 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 155871441) is 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is Cc1ccc(C(=O)N2CCc3ccc(=O)n(CC4CCOCC4)c3CC2)cn1.
What is the InChIKey of 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is JJDDKGHQPWUSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-2-3-19(14-23-16)22(27)24-10-6-18-4-5-21(26)25(20(18)7-11-24)15-17-8-12-28-13-9-17/h2-5,14,17H,6-13,15H2,1H3.
What are the key properties of 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 381.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methylpyridine-3-carbonyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 155871441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).