2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one

C31H32N2O2 — CID 42742118

IUPAC2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one
SMILESCCC(C(=O)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H32N2O2/c1-2-28(25-13-7-4-8-14-25)31(34)33-22-10-21-32-20-9-15-29(32)30(33)26-16-18-27(19-17-26)35-23-24-11-5-3-6-12-24/h3-9,11-20,28,30H,2,10,21-23H2,1H3
InChIKeyAGEMLBPHFCUQCS-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.58
Rot. Bonds7

About 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one

2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one (PubChem CID 42742118) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one
PubChem CID42742118
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one
SMILESCCC(C(=O)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H32N2O2/c1-2-28(25-13-7-4-8-14-25)31(34)33-22-10-21-32-20-9-15-29(32)30(33)26-16-18-27(19-17-26)35-23-24-11-5-3-6-12-24/h3-9,11-20,28,30H,2,10,21-23H2,1H3
InChIKeyAGEMLBPHFCUQCS-UHFFFAOYSA-N
XLogP6.58
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 42742112
(E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one
CID 42742126
N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742144
(4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 3438192
1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742140
[1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
CID 42741140
1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 42739805
2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 5240450
(4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 42741024
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylmethoxyethanone
CID 134054456
(1R)-N-(4-ethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387337
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one?
The IUPAC name of 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one (CID 42742118) is 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one.
What is the SMILES notation for 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one?
The canonical SMILES for 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one is CCC(C(=O)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one?
The InChIKey is AGEMLBPHFCUQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-2-28(25-13-7-4-8-14-25)31(34)33-22-10-21-32-20-9-15-29(32)30(33)26-16-18-27(19-17-26)35-23-24-11-5-3-6-12-24/h3-9,11-20,28,30H,2,10,21-23H2,1H3.
What are the key properties of 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one?
2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one has a molecular weight of 464.61 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one is sourced from PubChem (CID 42742118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).