1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine

C30H35FN6O — CID 66820361

IUPAC1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc2c(F)c(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5c3CC(C)(C)CC5)CCO4)ccc2[nH]1
InChIInChI=1S/C30H35FN6O/c1-18-32-24-8-7-21(27(31)28(24)33-18)19-6-9-25-20(14-19)16-37(12-13-38-25)29-22-15-30(2,3)11-10-23(22)34-26(35-29)17-36(4)5/h6-9,14H,10-13,15-17H2,1-5H3,(H,32,33)
InChIKeyXULQOZYWVPDTNF-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.44
Rot. Bonds4

About 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine

1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine (PubChem CID 66820361) has the molecular formula C30H35FN6O and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
PubChem CID66820361
Molecular FormulaC30H35FN6O
Molecular Weight514.65 g/mol
Exact Mass514.29
IUPAC Name1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc2c(F)c(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5c3CC(C)(C)CC5)CCO4)ccc2[nH]1
InChIInChI=1S/C30H35FN6O/c1-18-32-24-8-7-21(27(31)28(24)33-18)19-6-9-25-20(14-19)16-37(12-13-38-25)29-22-15-30(2,3)11-10-23(22)34-26(35-29)17-36(4)5/h6-9,14H,10-13,15-17H2,1-5H3,(H,32,33)
InChIKeyXULQOZYWVPDTNF-UHFFFAOYSA-N
XLogP5.44
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine (CID 66820361) is 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine is Cc1nc2c(F)c(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5c3CC(C)(C)CC5)CCO4)ccc2[nH]1.
What is the InChIKey of 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is XULQOZYWVPDTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O/c1-18-32-24-8-7-21(27(31)28(24)33-18)19-6-9-25-20(14-19)16-37(12-13-38-25)29-22-15-30(2,3)11-10-23(22)34-26(35-29)17-36(4)5/h6-9,14H,10-13,15-17H2,1-5H3,(H,32,33).
What are the key properties of 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 514.65 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(4-fluoro-2-methyl-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 66820361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).