(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H25FN2O2 — CID 93231885

IUPAC(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cccc3[C@@H]2c2ccccc2F)c(OC)c1
InChIInChI=1S/C23H25FN2O2/c1-27-18-11-10-17(22(15-18)28-2)16-26-14-6-13-25-12-5-9-21(25)23(26)19-7-3-4-8-20(19)24/h3-5,7-12,15,23H,6,13-14,16H2,1-2H3/t23-/m0/s1
InChIKeyZNWKLGCMKXNIST-QHCPKHFHSA-N
MW380.46 g/mol
LogP4.64
Rot. Bonds5

About (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231885) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93231885
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cccc3[C@@H]2c2ccccc2F)c(OC)c1
InChIInChI=1S/C23H25FN2O2/c1-27-18-11-10-17(22(15-18)28-2)16-26-14-6-13-25-12-5-9-21(25)23(26)19-7-3-4-8-20(19)24/h3-5,7-12,15,23H,6,13-14,16H2,1-2H3/t23-/m0/s1
InChIKeyZNWKLGCMKXNIST-QHCPKHFHSA-N
XLogP4.64
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)-2-[(2,4-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845694
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231955
2-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032457
2-[(3,5-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845517
(1S)-2-[(2-ethylphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231893
1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032830
1-(2-fluorophenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032547
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847692
1-(3,5-dimethoxyphenyl)-2-[(2-ethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032379
(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323229
2-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46036973

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231885) is (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc(CN2CCCn3cccc3[C@@H]2c2ccccc2F)c(OC)c1.
What is the InChIKey of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ZNWKLGCMKXNIST-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-27-18-11-10-17(22(15-18)28-2)16-26-14-6-13-25-12-5-9-21(25)23(26)19-7-3-4-8-20(19)24/h3-5,7-12,15,23H,6,13-14,16H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 380.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).