1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine

C21H22N2O — CID 42739805

IUPAC1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc(COc2ccc(C3NCCCn4cccc43)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-2-6-17(7-3-1)16-24-19-11-9-18(10-12-19)21-20-8-4-14-23(20)15-5-13-22-21/h1-4,6-12,14,21-22H,5,13,15-16H2
InChIKeyIHZJYSGRISQFFE-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.15
Rot. Bonds4

About 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine

1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (PubChem CID 42739805) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
PubChem CID42739805
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc(COc2ccc(C3NCCCn4cccc43)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-2-6-17(7-3-1)16-24-19-11-9-18(10-12-19)21-20-8-4-14-23(20)15-5-13-22-21/h1-4,6-12,14,21-22H,5,13,15-16H2
InChIKeyIHZJYSGRISQFFE-UHFFFAOYSA-N
XLogP4.15
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 42656257
1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 25215730
(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
2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 42742112
(2R)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196054
(2S)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196463
(1R)-1-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 826742
1-ethyl-3-(4-phenylmethoxyphenyl)piperazin-2-one
CID 23225789
(2S)-2-(4-phenylmethoxyphenyl)azetidine;hydrochloride
CID 171196929
2-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one
CID 42742118
N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742144
2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane
CID 19989566

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (CID 42739805) is 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine is c1ccc(COc2ccc(C3NCCCn4cccc43)cc2)cc1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The InChIKey is IHZJYSGRISQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-6-17(7-3-1)16-24-19-11-9-18(10-12-19)21-20-8-4-14-23(20)15-5-13-22-21/h1-4,6-12,14,21-22H,5,13,15-16H2.
What are the key properties of 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine has a molecular weight of 318.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42739805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).