3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one

C26H29N3O2 — CID 123339799

IUPAC3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCC1=CC2=CC(c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)=C(C)CCN2C=C1
InChIInChI=1S/C26H29N3O2/c1-18-6-8-28-9-7-19(2)23(16-22(28)14-18)24-15-20-4-5-21(17-25(20)31-26(24)30)29-12-10-27(3)11-13-29/h4-6,8,14-17H,7,9-13H2,1-3H3
InChIKeyGXLWTGCIWDBCER-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.38
Rot. Bonds2

About 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one

3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 123339799) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one
PubChem CID123339799
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCC1=CC2=CC(c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)=C(C)CCN2C=C1
InChIInChI=1S/C26H29N3O2/c1-18-6-8-28-9-7-19(2)23(16-22(28)14-18)24-15-20-4-5-21(17-25(20)31-26(24)30)29-12-10-27(3)11-13-29/h4-6,8,14-17H,7,9-13H2,1-3H3
InChIKeyGXLWTGCIWDBCER-UHFFFAOYSA-N
XLogP4.38
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one (CID 123339799) is 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one is CC1=CC2=CC(c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)=C(C)CCN2C=C1.
What is the InChIKey of 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
The InChIKey is GXLWTGCIWDBCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18-6-8-28-9-7-19(2)23(16-22(28)14-18)24-15-20-4-5-21(17-25(20)31-26(24)30)29-12-10-27(3)11-13-29/h4-6,8,14-17H,7,9-13H2,1-3H3.
What are the key properties of 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 415.54 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,8-dimethyl-6,7-dihydropyrido[1,2-a]azepin-9-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 123339799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).