4-[2-[[(3R)-3-fluoropyrrolidin-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

C31H36FN7O — CID 59586204

IUPAC4-[2-[[(3R)-3-fluoropyrrolidin-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(CN5CC[C@@H](F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C31H36FN7O/c1-19-34-26-13-21(15-33-29(26)35-19)20-4-5-27-22(12-20)16-39(10-11-40-27)30-24-14-31(2,3)8-6-25(24)36-28(37-30)18-38-9-7-23(32)17-38/h4-5,12-13,15,23H,6-11,14,16-18H2,1-3H3,(H,33,34,35)/t23-/m1/s1
InChIKeyUARYSKGWGQMOCZ-HSZRJFAPSA-N
MW541.68 g/mol
LogP5.18
Rot. Bonds4

About 4-[2-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-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 59586204) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-[2-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-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 CID59586204
Molecular FormulaC31H36FN7O
Molecular Weight541.68 g/mol
Exact Mass541.30
IUPAC Name4-[2-[[(3R)-3-fluoropyrrolidin-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(CN5CC[C@@H](F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C31H36FN7O/c1-19-34-26-13-21(15-33-29(26)35-19)20-4-5-27-22(12-20)16-39(10-11-40-27)30-24-14-31(2,3)8-6-25(24)36-28(37-30)18-38-9-7-23(32)17-38/h4-5,12-13,15,23H,6-11,14,16-18H2,1-3H3,(H,33,34,35)/t23-/m1/s1
InChIKeyUARYSKGWGQMOCZ-HSZRJFAPSA-N
XLogP5.18
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-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 59586204) is 4-[2-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-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(CN5CC[C@@H](F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of 4-[2-[[(3R)-3-fluoropyrrolidin-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 UARYSKGWGQMOCZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-19-34-26-13-21(15-33-29(26)35-19)20-4-5-27-22(12-20)16-39(10-11-40-27)30-24-14-31(2,3)8-6-25(24)36-28(37-30)18-38-9-7-23(32)17-38/h4-5,12-13,15,23H,6-11,14,16-18H2,1-3H3,(H,33,34,35)/t23-/m1/s1.
What are the key properties of 4-[2-[[(3R)-3-fluoropyrrolidin-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-[[(3R)-3-fluoropyrrolidin-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 541.68 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3R)-3-fluoropyrrolidin-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 59586204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).