1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H23N3O — CID 46036755

IUPAC1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccncc2)cc1
InChIInChI=1S/C21H23N3O/c1-25-19-7-5-18(6-8-19)21-20-4-2-13-23(20)14-3-15-24(21)16-17-9-11-22-12-10-17/h2,4-13,21H,3,14-16H2,1H3
InChIKeyLMHMWKVANAQQEZ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.89
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036755) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46036755
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccncc2)cc1
InChIInChI=1S/C21H23N3O/c1-25-19-7-5-18(6-8-19)21-20-4-2-13-23(20)14-3-15-24(21)16-17-9-11-22-12-10-17/h2,4-13,21H,3,14-16H2,1H3
InChIKeyLMHMWKVANAQQEZ-UHFFFAOYSA-N
XLogP3.89
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322994
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46154428
4-chloro-2-[[1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845476
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
(1R)-1-(4-ethylphenyl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323403
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231955

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036755) is 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc(C2c3cccn3CCCN2Cc2ccncc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is LMHMWKVANAQQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-25-19-7-5-18(6-8-19)21-20-4-2-13-23(20)14-3-15-24(21)16-17-9-11-22-12-10-17/h2,4-13,21H,3,14-16H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 333.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).