3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one

C37H52ClNO5 — CID 143456308

IUPAC3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one
SMILESCC(=O)C(C)C.CCCCC(CCCC)CC(=O)O.CCc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H20ClNO2.C11H22O2.C5H10O/c1-3-14-6-4-8-17(20(14)24-2)21-18-12-15(22)9-10-19(18)23-11-5-7-16(23)13-25-21;1-3-5-7-10(8-6-4-2)9-11(12)13;1-4(2)5(3)6/h4-12,21H,3,13H2,1-2H3;10H,3-9H2,1-2H3,(H,12,13);4H,1-3H3
InChIKeyHTHYPXJTOKCFML-UHFFFAOYSA-N
MW626.28 g/mol
LogP10.01
Rot. Bonds12

About 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one

3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one (PubChem CID 143456308) has the molecular formula C37H52ClNO5 and a molecular weight of 626.28 g/mol. Its IUPAC name is 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one.

Molecular Properties

Compound Name3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one
PubChem CID143456308
Molecular FormulaC37H52ClNO5
Molecular Weight626.28 g/mol
Exact Mass625.35
IUPAC Name3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one
SMILESCC(=O)C(C)C.CCCCC(CCCC)CC(=O)O.CCc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H20ClNO2.C11H22O2.C5H10O/c1-3-14-6-4-8-17(20(14)24-2)21-18-12-15(22)9-10-19(18)23-11-5-7-16(23)13-25-21;1-3-5-7-10(8-6-4-2)9-11(12)13;1-4(2)5(3)6/h4-12,21H,3,13H2,1-2H3;10H,3-9H2,1-2H3,(H,12,13);4H,1-3H3
InChIKeyHTHYPXJTOKCFML-UHFFFAOYSA-N
XLogP10.01
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.28
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one 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

8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid
CID 143456248
2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane
CID 143456218
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 71084502
8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456300
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
CID 68922437
1-[8-chloro-6-(2-methoxy-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pentan-2-one
CID 143455857
5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903454
ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
CID 68917169
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid
CID 86632707
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534

Frequently Asked Questions

What is the IUPAC name of 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one?
The IUPAC name of 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one (CID 143456308) is 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one.
What is the SMILES notation for 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one?
The canonical SMILES for 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one is CC(=O)C(C)C.CCCCC(CCCC)CC(=O)O.CCc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one?
The InChIKey is HTHYPXJTOKCFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2.C11H22O2.C5H10O/c1-3-14-6-4-8-17(20(14)24-2)21-18-12-15(22)9-10-19(18)23-11-5-7-16(23)13-25-21;1-3-5-7-10(8-6-4-2)9-11(12)13;1-4(2)5(3)6/h4-12,21H,3,13H2,1-2H3;10H,3-9H2,1-2H3,(H,12,13);4H,1-3H3.
What are the key properties of 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one?
3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one has a molecular weight of 626.28 g/mol, XLogP of 10.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one is sourced from PubChem (CID 143456308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).