7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one

C32H34N4O2 — CID 123438238

IUPAC7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one
SMILESCC#Cc1cc2c(n(Cc3ccccc3C)c1=O)=NC(Nc1ccc(C3CNCCO3)cc1)=C(CC)CC=2
InChIInChI=1S/C32H34N4O2/c1-4-8-26-19-25-12-11-23(5-2)30(34-28-15-13-24(14-16-28)29-20-33-17-18-38-29)35-31(25)36(32(26)37)21-27-10-7-6-9-22(27)3/h6-7,9-10,12-16,19,29,33-34H,5,11,17-18,20-21H2,1-3H3
InChIKeyKEJFENMBCDFKEQ-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.77
Rot. Bonds6

About 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one

7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one (PubChem CID 123438238) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one.

Molecular Properties

Compound Name7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one
PubChem CID123438238
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one
SMILESCC#Cc1cc2c(n(Cc3ccccc3C)c1=O)=NC(Nc1ccc(C3CNCCO3)cc1)=C(CC)CC=2
InChIInChI=1S/C32H34N4O2/c1-4-8-26-19-25-12-11-23(5-2)30(34-28-15-13-24(14-16-28)29-20-33-17-18-38-29)35-31(25)36(32(26)37)21-27-10-7-6-9-22(27)3/h6-7,9-10,12-16,19,29,33-34H,5,11,17-18,20-21H2,1-3H3
InChIKeyKEJFENMBCDFKEQ-UHFFFAOYSA-N
XLogP3.77
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)-7-ethyl-8-(4-morpholin-2-ylanilino)-6H-pyrido[2,3-b]azepin-2-one
CID 123349408
bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 161032732
3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one
CID 123478688
5-ethyl-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 175873849
6-(4-methyl-2-piperidin-4-ylphenyl)-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 70934377
2-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]morpholine
CID 174742097
N-hydroxy-2-(4-morpholin-2-ylphenyl)-2-phenylacetamide
CID 175263952
5-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine;5-chloro-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine;5-ethoxy-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 158155601
2-(3,4-dimethylphenyl)morpholine
CID 43169342
6-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71251088
tert-butyl N-(4-morpholin-2-ylphenyl)carbamate
CID 117446363
4-chloro-2-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide
CID 130184022

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
The IUPAC name of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one (CID 123438238) is 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one.
What is the SMILES notation for 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
The canonical SMILES for 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one is CC#Cc1cc2c(n(Cc3ccccc3C)c1=O)=NC(Nc1ccc(C3CNCCO3)cc1)=C(CC)CC=2.
What is the InChIKey of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
The InChIKey is KEJFENMBCDFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-4-8-26-19-25-12-11-23(5-2)30(34-28-15-13-24(14-16-28)29-20-33-17-18-38-29)35-31(25)36(32(26)37)21-27-10-7-6-9-22(27)3/h6-7,9-10,12-16,19,29,33-34H,5,11,17-18,20-21H2,1-3H3.
What are the key properties of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one has a molecular weight of 506.65 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 123438238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).