N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C28H25Cl2N3O2 — CID 42742144

IUPACN-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25Cl2N3O2/c29-22-11-14-25(24(30)18-22)31-28(34)33-17-5-16-32-15-4-8-26(32)27(33)21-9-12-23(13-10-21)35-19-20-6-2-1-3-7-20/h1-4,6-15,18,27H,5,16-17,19H2,(H,31,34)
InChIKeyIXGSSRQFEHYFFH-UHFFFAOYSA-N
MW506.43 g/mol
LogP7.40
Rot. Bonds5

About N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 42742144) has the molecular formula C28H25Cl2N3O2 and a molecular weight of 506.43 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID42742144
Molecular FormulaC28H25Cl2N3O2
Molecular Weight506.43 g/mol
Exact Mass505.13
IUPAC NameN-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25Cl2N3O2/c29-22-11-14-25(24(30)18-22)31-28(34)33-17-5-16-32-15-4-8-26(32)27(33)21-9-12-23(13-10-21)35-19-20-6-2-1-3-7-20/h1-4,6-15,18,27H,5,16-17,19H2,(H,31,34)
InChIKeyIXGSSRQFEHYFFH-UHFFFAOYSA-N
XLogP7.40
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 57.40
H-Bond Donors ≤ 51
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
N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742151
1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742140
N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 3917581
(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-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butan-1-one
CID 42742118
1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741062
(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-chlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810849
[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
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 42742144) is N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is IXGSSRQFEHYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O2/c29-22-11-14-25(24(30)18-22)31-28(34)33-17-5-16-32-15-4-8-26(32)27(33)21-9-12-23(13-10-21)35-19-20-6-2-1-3-7-20/h1-4,6-15,18,27H,5,16-17,19H2,(H,31,34).
What are the key properties of N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 506.43 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42742144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).