(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

C24H29FN4O2 — CID 42341466

IUPAC(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cnn(-c3ccc(F)cc3)c1)CCO2
InChIInChI=1S/C24H29FN4O2/c1-24(30,17-27(2)3)20-4-9-23-19(12-20)16-28(10-11-31-23)14-18-13-26-29(15-18)22-7-5-21(25)6-8-22/h4-9,12-13,15,30H,10-11,14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyROSOMCHNPLKKOA-DEOSSOPVSA-N
MW424.52 g/mol
LogP3.18
Rot. Bonds6

About (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 42341466) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
PubChem CID42341466
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cnn(-c3ccc(F)cc3)c1)CCO2
InChIInChI=1S/C24H29FN4O2/c1-24(30,17-27(2)3)20-4-9-23-19(12-20)16-28(10-11-31-23)14-18-13-26-29(15-18)22-7-5-21(25)6-8-22/h4-9,12-13,15,30H,10-11,14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyROSOMCHNPLKKOA-DEOSSOPVSA-N
XLogP3.18
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 26353806
(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 42340175
1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
CID 126464373
(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42192849
1-(dimethylamino)-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166442
(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42341909
(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 126465286
1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 118756065
(2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42361802
1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166452
[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
CID 126464013
(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 42356011

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The IUPAC name of (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 42341466) is (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cnn(-c3ccc(F)cc3)c1)CCO2.
What is the InChIKey of (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The InChIKey is ROSOMCHNPLKKOA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-24(30,17-27(2)3)20-4-9-23-19(12-20)16-28(10-11-31-23)14-18-13-26-29(15-18)22-7-5-21(25)6-8-22/h4-9,12-13,15,30H,10-11,14,16-17H2,1-3H3/t24-/m0/s1.
What are the key properties of (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 424.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 42341466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).