6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one

C28H28N2O3 — CID 18157600

IUPAC6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C28H28N2O3/c31-27(30-15-7-14-29(16-17-30)20-21-8-3-1-4-9-21)23-12-13-25-24(18-23)19-26(33-28(25)32)22-10-5-2-6-11-22/h1-6,8-13,18,26H,7,14-17,19-20H2
InChIKeyWNKQTKQFOMPQSW-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.49
Rot. Bonds4

About 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one

6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 18157600) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID18157600
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C28H28N2O3/c31-27(30-15-7-14-29(16-17-30)20-21-8-3-1-4-9-21)23-12-13-25-24(18-23)19-26(33-28(25)32)22-10-5-2-6-11-22/h1-6,8-13,18,26H,7,14-17,19-20H2
InChIKeyWNKQTKQFOMPQSW-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
CID 41360286
N-cyclopropyl-2-[4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazin-1-yl]acetamide
CID 40803963
N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide
CID 166183686
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
CID 37443338
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide
CID 18228010
(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone
CID 10582187
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one (CID 18157600) is 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one is O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is WNKQTKQFOMPQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-27(30-15-7-14-29(16-17-30)20-21-8-3-1-4-9-21)23-12-13-25-24(18-23)19-26(33-28(25)32)22-10-5-2-6-11-22/h1-6,8-13,18,26H,7,14-17,19-20H2.
What are the key properties of 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 440.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 18157600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).