4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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

C31H35F2N7O — CID 59586276

IUPAC4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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(CN5CCC(F)(F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C31H35F2N7O/c1-19-35-25-13-21(15-34-28(25)36-19)20-4-5-26-22(12-20)16-40(10-11-41-26)29-23-14-30(2,3)7-6-24(23)37-27(38-29)17-39-9-8-31(32,33)18-39/h4-5,12-13,15H,6-11,14,16-18H2,1-3H3,(H,34,35,36)
InChIKeyGZZDNGSDKDTRER-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.48
Rot. Bonds4

About 4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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 59586276) has the molecular formula C31H35F2N7O and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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 CID59586276
Molecular FormulaC31H35F2N7O
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC Name4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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(CN5CCC(F)(F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C31H35F2N7O/c1-19-35-25-13-21(15-34-28(25)36-19)20-4-5-26-22(12-20)16-40(10-11-41-26)29-23-14-30(2,3)7-6-24(23)37-27(38-29)17-39-9-8-31(32,33)18-39/h4-5,12-13,15H,6-11,14,16-18H2,1-3H3,(H,34,35,36)
InChIKeyGZZDNGSDKDTRER-UHFFFAOYSA-N
XLogP5.48
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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 59586276) is 4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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(CN5CCC(F)(F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of 4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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 GZZDNGSDKDTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O/c1-19-35-25-13-21(15-34-28(25)36-19)20-4-5-26-22(12-20)16-40(10-11-41-26)29-23-14-30(2,3)7-6-24(23)37-27(38-29)17-39-9-8-31(32,33)18-39/h4-5,12-13,15H,6-11,14,16-18H2,1-3H3,(H,34,35,36).
What are the key properties of 4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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 559.67 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-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 59586276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).