(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H25N3O2 — CID 29212232

IUPAC(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1[C@@H]1CN(Cc2nc3ccccc3n2C)Cc2ccccc2O1
InChIInChI=1S/C25H25N3O2/c1-27-21-12-6-5-11-20(21)26-25(27)17-28-15-18-9-3-7-13-22(18)30-24(16-28)19-10-4-8-14-23(19)29-2/h3-14,24H,15-17H2,1-2H3/t24-/m0/s1
InChIKeyFAHIKEAHZHBQRF-DEOSSOPVSA-N
MW399.49 g/mol
LogP4.72
Rot. Bonds4

About (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 29212232) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID29212232
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1[C@@H]1CN(Cc2nc3ccccc3n2C)Cc2ccccc2O1
InChIInChI=1S/C25H25N3O2/c1-27-21-12-6-5-11-20(21)26-25(27)17-28-15-18-9-3-7-13-22(18)30-24(16-28)19-10-4-8-14-23(19)29-2/h3-14,24H,15-17H2,1-2H3/t24-/m0/s1
InChIKeyFAHIKEAHZHBQRF-DEOSSOPVSA-N
XLogP4.72
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42420208
2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784
1-methyl-2-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzimidazole
CID 24815438
N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 26345954
(E)-3-(1H-imidazol-5-yl)-N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]prop-2-enamide
CID 42162646
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 45174386
N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45168123
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazole
CID 120753952
(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane
CID 75367752
N-[(2-methoxyphenyl)methyl]-N-[(1-methylbenzimidazol-2-yl)methyl]cyclopropanamine
CID 46986465
6-[(2R)-4-[(1-methylbenzimidazol-2-yl)methyl]morpholin-2-yl]pyridin-2-amine
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 29212232) is (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccccc1[C@@H]1CN(Cc2nc3ccccc3n2C)Cc2ccccc2O1.
What is the InChIKey of (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FAHIKEAHZHBQRF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-27-21-12-6-5-11-20(21)26-25(27)17-28-15-18-9-3-7-13-22(18)30-24(16-28)19-10-4-8-14-23(19)29-2/h3-14,24H,15-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 399.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 29212232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).