4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C30H34F2N6O — CID 59586367

IUPAC4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CCCC(F)F)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C30H34F2N6O/c1-18-34-24-14-20(16-33-28(24)35-18)19-7-8-25-21(13-19)17-38(11-12-39-25)29-22-15-30(2,3)10-9-23(22)36-27(37-29)6-4-5-26(31)32/h7-8,13-14,16,26H,4-6,9-12,15,17H2,1-3H3,(H,33,34,35)
InChIKeyVDDZGNLRXMHBCE-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.23
Rot. Bonds6

About 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586367) has the molecular formula C30H34F2N6O and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586367
Molecular FormulaC30H34F2N6O
Molecular Weight532.64 g/mol
Exact Mass532.28
IUPAC Name4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CCCC(F)F)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C30H34F2N6O/c1-18-34-24-14-20(16-33-28(24)35-18)19-7-8-25-21(13-19)17-38(11-12-39-25)29-22-15-30(2,3)10-9-23(22)36-27(37-29)6-4-5-26(31)32/h7-8,13-14,16,26H,4-6,9-12,15,17H2,1-3H3,(H,33,34,35)
InChIKeyVDDZGNLRXMHBCE-UHFFFAOYSA-N
XLogP6.23
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586367) is 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CCCC(F)F)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VDDZGNLRXMHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O/c1-18-34-24-14-20(16-33-28(24)35-18)19-7-8-25-21(13-19)17-38(11-12-39-25)29-22-15-30(2,3)10-9-23(22)36-27(37-29)6-4-5-26(31)32/h7-8,13-14,16,26H,4-6,9-12,15,17H2,1-3H3,(H,33,34,35).
What are the key properties of 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 532.64 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-difluorobutyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).