(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C21H22FN3O2 — CID 42431718

IUPAC(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)O[C@H](C)CN(Cc1cn[nH]c1-c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O2/c1-14-11-25(12-16-5-8-19(26-2)9-20(16)27-14)13-17-10-23-24-21(17)15-3-6-18(22)7-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyFWMJHVPVPZOVLD-CQSZACIVSA-N
MW367.42 g/mol
LogP4.01
Rot. Bonds4

About (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42431718) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42431718
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)O[C@H](C)CN(Cc1cn[nH]c1-c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O2/c1-14-11-25(12-16-5-8-19(26-2)9-20(16)27-14)13-17-10-23-24-21(17)15-3-6-18(22)7-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyFWMJHVPVPZOVLD-CQSZACIVSA-N
XLogP4.01
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 42431718) is (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc2c(c1)O[C@H](C)CN(Cc1cn[nH]c1-c1ccc(F)cc1)C2.
What is the InChIKey of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FWMJHVPVPZOVLD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14-11-25(12-16-5-8-19(26-2)9-20(16)27-14)13-17-10-23-24-21(17)15-3-6-18(22)7-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 367.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42431718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).