2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

C19H27N3O3 — CID 122172111

IUPAC2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESC=CCN1CCN(C(=O)c2c(OC)cc(=O)n3c2CCCCC3)CC1
InChIInChI=1S/C19H27N3O3/c1-3-8-20-10-12-21(13-11-20)19(24)18-15-7-5-4-6-9-22(15)17(23)14-16(18)25-2/h3,14H,1,4-13H2,2H3
InChIKeySFCZJVQVRUYTBU-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.53
Rot. Bonds4

About 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (PubChem CID 122172111) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
PubChem CID122172111
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESC=CCN1CCN(C(=O)c2c(OC)cc(=O)n3c2CCCCC3)CC1
InChIInChI=1S/C19H27N3O3/c1-3-8-20-10-12-21(13-11-20)19(24)18-15-7-5-4-6-9-22(15)17(23)14-16(18)25-2/h3,14H,1,4-13H2,2H3
InChIKeySFCZJVQVRUYTBU-UHFFFAOYSA-N
XLogP1.53
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 91914250
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methoxy-6,7,8,9-tetrahydroquinolizin-4-one
CID 175667141
9-methoxy-10-(pyrrolidine-1-carbonyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29256696
(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 95750013
9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 118755892
3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29152685
9-methoxy-3-[(2-methoxyphenyl)methyl]-10-(4-methylpiperazine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56852771
2-(cyclopropylmethoxy)-1-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 91904578
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172116
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 122172125
N-(3,4-dimethoxyphenyl)-2-methoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904425

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (CID 122172111) is 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is C=CCN1CCN(C(=O)c2c(OC)cc(=O)n3c2CCCCC3)CC1.
What is the InChIKey of 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The InChIKey is SFCZJVQVRUYTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-8-20-10-12-21(13-11-20)19(24)18-15-7-5-4-6-9-22(15)17(23)14-16(18)25-2/h3,14H,1,4-13H2,2H3.
What are the key properties of 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one has a molecular weight of 345.44 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 122172111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).