6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one

C28H32N2O4 — CID 17401516

IUPAC6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21
InChIInChI=1S/C28H32N2O4/c31-26(29-14-6-1-2-7-15-29)21-12-16-30(17-13-21)27(32)22-10-11-24-23(18-22)19-25(34-28(24)33)20-8-4-3-5-9-20/h3-5,8-11,18,21,25H,1-2,6-7,12-17,19H2
InChIKeyYYWWYLBOXVLXGL-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.40
Rot. Bonds3

About 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one

6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 17401516) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID17401516
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21
InChIInChI=1S/C28H32N2O4/c31-26(29-14-6-1-2-7-15-29)21-12-16-30(17-13-21)27(32)22-10-11-24-23(18-22)19-25(34-28(24)33)20-8-4-3-5-9-20/h3-5,8-11,18,21,25H,1-2,6-7,12-17,19H2
InChIKeyYYWWYLBOXVLXGL-UHFFFAOYSA-N
XLogP4.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-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

(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
CID 41360286
N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide
CID 166183686
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449
6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 18157600
3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167748283
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
CID 37443338
N-cyclopropyl-2-[4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazin-1-yl]acetamide
CID 40803963
6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 154838857
3-phenyl-6-(spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carbonyl)-3,4-dihydroisochromen-1-one
CID 154838480
10,10-dioxo-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]thioxanthen-9-one
CID 24747337
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70755584

Frequently Asked Questions

What is the IUPAC name of 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one (CID 17401516) is 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one is O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21.
What is the InChIKey of 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is YYWWYLBOXVLXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c31-26(29-14-6-1-2-7-15-29)21-12-16-30(17-13-21)27(32)22-10-11-24-23(18-22)19-25(34-28(24)33)20-8-4-3-5-9-20/h3-5,8-11,18,21,25H,1-2,6-7,12-17,19H2.
What are the key properties of 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one?
6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 460.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 17401516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).