4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

C30H26FN5O — CID 68793926

IUPAC4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C30H26FN5O/c1-20-27(16-21-2-9-26(31)10-3-21)30(33-19-32-20)36-14-15-37-29-11-8-24(17-25(29)18-36)22-4-6-23(7-5-22)28-12-13-34-35-28/h2-13,17,19H,14-16,18H2,1H3,(H,34,35)
InChIKeyTVMRFRLATKSOKL-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.97
Rot. Bonds5

About 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 68793926) has the molecular formula C30H26FN5O and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID68793926
Molecular FormulaC30H26FN5O
Molecular Weight491.57 g/mol
Exact Mass491.21
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C30H26FN5O/c1-20-27(16-21-2-9-26(31)10-3-21)30(33-19-32-20)36-14-15-37-29-11-8-24(17-25(29)18-36)22-4-6-23(7-5-22)28-12-13-34-35-28/h2-13,17,19H,14-16,18H2,1H3,(H,34,35)
InChIKeyTVMRFRLATKSOKL-UHFFFAOYSA-N
XLogP5.97
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 68793926) is 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ncnc(N2CCOc3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3C2)c1Cc1ccc(F)cc1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is TVMRFRLATKSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O/c1-20-27(16-21-2-9-26(31)10-3-21)30(33-19-32-20)36-14-15-37-29-11-8-24(17-25(29)18-36)22-4-6-23(7-5-22)28-12-13-34-35-28/h2-13,17,19H,14-16,18H2,1H3,(H,34,35).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 491.57 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-[4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 68793926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).