[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone

C31H31N3O4 — CID 26281400

IUPAC[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
SMILESCc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C31H31N3O4/c1-22-5-2-3-6-28(22)25-17-26-19-33(31(35)24-7-9-27(10-8-24)34-13-4-12-32-34)14-16-37-30(26)29(18-25)38-21-23-11-15-36-20-23/h2-10,12-13,17-18,23H,11,14-16,19-21H2,1H3/t23-/m1/s1
InChIKeyVEALSCAYNLAEHO-HSZRJFAPSA-N
MW509.61 g/mol
LogP5.30
Rot. Bonds6

About [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone

[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone (PubChem CID 26281400) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
PubChem CID26281400
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
SMILESCc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C31H31N3O4/c1-22-5-2-3-6-28(22)25-17-26-19-33(31(35)24-7-9-27(10-8-24)34-13-4-12-32-34)14-16-37-30(26)29(18-25)38-21-23-11-15-36-20-23/h2-10,12-13,17-18,23H,11,14-16,19-21H2,1H3/t23-/m1/s1
InChIKeyVEALSCAYNLAEHO-HSZRJFAPSA-N
XLogP5.30
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 45192242
1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 75099364
[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 42428788
4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42329919
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26324593
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45221940
7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-4-(1-propylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26279188
4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209409
[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone
CID 45245484
[9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone
CID 98329115
[7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42483230
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone (CID 26281400) is [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone is Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccc(-n3cccn3)cc1)C2.
What is the InChIKey of [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone?
The InChIKey is VEALSCAYNLAEHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-22-5-2-3-6-28(22)25-17-26-19-33(31(35)24-7-9-27(10-8-24)34-13-4-12-32-34)14-16-37-30(26)29(18-25)38-21-23-11-15-36-20-23/h2-10,12-13,17-18,23H,11,14-16,19-21H2,1H3/t23-/m1/s1.
What are the key properties of [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone?
[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone has a molecular weight of 509.61 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 26281400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).