2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane

C27H37ClN2O4 — CID 142344166

IUPAC2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane
SMILESC/C=N/C(=C(/C)CC)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OCC2.CCC
InChIInChI=1S/C24H29ClN2O4.C3H8/c1-5-16(3)24(26-6-2)18-15-27-8-11-31-22-14-23(30-10-7-9-29-4)19(25)12-17(22)20(27)13-21(18)28;1-3-2/h6,12-15H,5,7-11H2,1-4H3;3H2,1-2H3/b24-16-,26-6+;
InChIKeyMTKCSJASNKRJDW-VBDNZQEESA-N
MW489.06 g/mol
LogP6.62
Rot. Bonds8

About 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane

2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane (PubChem CID 142344166) has the molecular formula C27H37ClN2O4 and a molecular weight of 489.06 g/mol. Its IUPAC name is 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane.

Molecular Properties

Compound Name2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane
PubChem CID142344166
Molecular FormulaC27H37ClN2O4
Molecular Weight489.06 g/mol
Exact Mass488.24
IUPAC Name2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane
SMILESC/C=N/C(=C(/C)CC)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OCC2.CCC
InChIInChI=1S/C24H29ClN2O4.C3H8/c1-5-16(3)24(26-6-2)18-15-27-8-11-31-22-14-23(30-10-7-9-29-4)19(25)12-17(22)20(27)13-21(18)28;1-3-2/h6,12-15H,5,7-11H2,1-4H3;3H2,1-2H3/b24-16-,26-6+;
InChIKeyMTKCSJASNKRJDW-VBDNZQEESA-N
XLogP6.62
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane
CID 155698523
tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]carbamate;ethane;propane
CID 142344187
tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane
CID 142344329
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
methyl 2-chloro-3-(3-methoxypropoxy)-6-methyl-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 139466141
(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159038444
3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 142344263
(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158379953
(7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 139462096
2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330417
9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 160693075
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane?
The IUPAC name of 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane (CID 142344166) is 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane.
What is the SMILES notation for 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane?
The canonical SMILES for 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane is C/C=N/C(=C(/C)CC)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OCC2.CCC.
What is the InChIKey of 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane?
The InChIKey is MTKCSJASNKRJDW-VBDNZQEESA-N. The full InChI is InChI=1S/C24H29ClN2O4.C3H8/c1-5-16(3)24(26-6-2)18-15-27-8-11-31-22-14-23(30-10-7-9-29-4)19(25)12-17(22)20(27)13-21(18)28;1-3-2/h6,12-15H,5,7-11H2,1-4H3;3H2,1-2H3/b24-16-,26-6+;.
What are the key properties of 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane?
2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane has a molecular weight of 489.06 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-[(Z)-1-(ethylideneamino)-2-methylbut-1-enyl]-3-(3-methoxypropoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;propane is sourced from PubChem (CID 142344166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).