(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

C24H29N3O3 — CID 42356011

IUPAC(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCc1c(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cnn1C
InChIInChI=1S/C24H29N3O3/c1-18-20(14-25-26(18)3)16-27-11-12-29-23-10-9-21(13-19(23)15-27)24(2,28)17-30-22-7-5-4-6-8-22/h4-10,13-14,28H,11-12,15-17H2,1-3H3/t24-/m1/s1
InChIKeyLWRMLMNXHJYNQE-XMMPIXPASA-N
MW407.51 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (PubChem CID 42356011) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
PubChem CID42356011
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
SMILESCc1c(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cnn1C
InChIInChI=1S/C24H29N3O3/c1-18-20(14-25-26(18)3)16-27-11-12-29-23-10-9-21(13-19(23)15-27)24(2,28)17-30-22-7-5-4-6-8-22/h4-10,13-14,28H,11-12,15-17H2,1-3H3/t24-/m1/s1
InChIKeyLWRMLMNXHJYNQE-XMMPIXPASA-N
XLogP3.41
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-phenoxy-2-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166686
(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 42162841
1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45193082
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 45187851
2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 45167416
(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42192849
(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 42340175
4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
CID 146140643
1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
CID 126464373
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)-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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The IUPAC name of (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol (CID 42356011) is (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The canonical SMILES for (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is Cc1c(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cnn1C.
What is the InChIKey of (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
The InChIKey is LWRMLMNXHJYNQE-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-20(14-25-26(18)3)16-27-11-12-29-23-10-9-21(13-19(23)15-27)24(2,28)17-30-22-7-5-4-6-8-22/h4-10,13-14,28H,11-12,15-17H2,1-3H3/t24-/m1/s1.
What are the key properties of (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol?
(2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol has a molecular weight of 407.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol is sourced from PubChem (CID 42356011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).