4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C32H37FN6O — CID 59586177

IUPAC4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN5CC[C@@H](F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C32H37FN6O/c1-20-34-27-6-4-22(15-28(27)35-20)21-5-7-29-23(14-21)17-39(12-13-40-29)31-25-16-32(2,3)10-8-26(25)36-30(37-31)19-38-11-9-24(33)18-38/h4-7,14-15,24H,8-13,16-19H2,1-3H3,(H,34,35)/t24-/m1/s1
InChIKeyDQHCBUQKVCISEO-XMMPIXPASA-N
MW540.69 g/mol
LogP5.79
Rot. Bonds4

About 4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-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-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586177) has the molecular formula C32H37FN6O and a molecular weight of 540.69 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-3H-benzimidazol-5-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-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586177
Molecular FormulaC32H37FN6O
Molecular Weight540.69 g/mol
Exact Mass540.30
IUPAC Name4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN5CC[C@@H](F)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C32H37FN6O/c1-20-34-27-6-4-22(15-28(27)35-20)21-5-7-29-23(14-21)17-39(12-13-40-29)31-25-16-32(2,3)10-8-26(25)36-30(37-31)19-38-11-9-24(33)18-38/h4-7,14-15,24H,8-13,16-19H2,1-3H3,(H,34,35)/t24-/m1/s1
InChIKeyDQHCBUQKVCISEO-XMMPIXPASA-N
XLogP5.79
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-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-3H-benzimidazol-5-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-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586177) is 4-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-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-3H-benzimidazol-5-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-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-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-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DQHCBUQKVCISEO-XMMPIXPASA-N. The full InChI is InChI=1S/C32H37FN6O/c1-20-34-27-6-4-22(15-28(27)35-20)21-5-7-29-23(14-21)17-39(12-13-40-29)31-25-16-32(2,3)10-8-26(25)36-30(37-31)19-38-11-9-24(33)18-38/h4-7,14-15,24H,8-13,16-19H2,1-3H3,(H,34,35)/t24-/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-3H-benzimidazol-5-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-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 540.69 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).