1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine

C32H33FN6O — CID 57344236

IUPAC1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3Cc3ccc(F)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C32H33FN6O/c1-20-27(15-22-5-9-26(33)10-6-22)32(37-31(34-20)19-38(3)4)39-13-14-40-30-12-8-23(16-25(30)18-39)24-7-11-28-29(17-24)36-21(2)35-28/h5-12,16-17H,13-15,18-19H2,1-4H3,(H,35,36)
InChIKeyJAKMWWDKDKSQKX-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.83
Rot. Bonds6

About 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine

1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 57344236) has the molecular formula C32H33FN6O and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine
PubChem CID57344236
Molecular FormulaC32H33FN6O
Molecular Weight536.66 g/mol
Exact Mass536.27
IUPAC Name1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3Cc3ccc(F)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C32H33FN6O/c1-20-27(15-22-5-9-26(33)10-6-22)32(37-31(34-20)19-38(3)4)39-13-14-40-30-12-8-23(16-25(30)18-39)24-7-11-28-29(17-24)36-21(2)35-28/h5-12,16-17H,13-15,18-19H2,1-4H3,(H,35,36)
InChIKeyJAKMWWDKDKSQKX-UHFFFAOYSA-N
XLogP5.83
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine (CID 57344236) is 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3Cc3ccc(F)cc3)CCO4)cc2[nH]1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is JAKMWWDKDKSQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O/c1-20-27(15-22-5-9-26(33)10-6-22)32(37-31(34-20)19-38(3)4)39-13-14-40-30-12-8-23(16-25(30)18-39)24-7-11-28-29(17-24)36-21(2)35-28/h5-12,16-17H,13-15,18-19H2,1-4H3,(H,35,36).
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine?
1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 536.66 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 57344236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).