5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one

C29H29Cl3N4O — CID 59067106

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one
SMILESCC(C)N1C[C@@H]2C[C@H]1CN2Cc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C29H29Cl3N4O/c1-17(2)35-16-19-12-20(35)15-34(19)14-18-10-22(21-6-3-4-7-24(21)30)23-13-33-29(37)36(27(23)11-18)28-25(31)8-5-9-26(28)32/h3-11,17,19-20H,12-16H2,1-2H3,(H,33,37)/t19-,20-/m0/s1
InChIKeyBRNMGMWJYOQUCN-PMACEKPBSA-N
MW555.94 g/mol
LogP7.34
Rot. Bonds5

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one (PubChem CID 59067106) has the molecular formula C29H29Cl3N4O and a molecular weight of 555.94 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one
PubChem CID59067106
Molecular FormulaC29H29Cl3N4O
Molecular Weight555.94 g/mol
Exact Mass554.14
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one
SMILESCC(C)N1C[C@@H]2C[C@H]1CN2Cc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C29H29Cl3N4O/c1-17(2)35-16-19-12-20(35)15-34(19)14-18-10-22(21-6-3-4-7-24(21)30)23-13-33-29(37)36(27(23)11-18)28-25(31)8-5-9-26(28)32/h3-11,17,19-20H,12-16H2,1-2H3,(H,33,37)/t19-,20-/m0/s1
InChIKeyBRNMGMWJYOQUCN-PMACEKPBSA-N
XLogP7.34
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one (CID 59067106) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one is CC(C)N1C[C@@H]2C[C@H]1CN2Cc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one?
The InChIKey is BRNMGMWJYOQUCN-PMACEKPBSA-N. The full InChI is InChI=1S/C29H29Cl3N4O/c1-17(2)35-16-19-12-20(35)15-34(19)14-18-10-22(21-6-3-4-7-24(21)30)23-13-33-29(37)36(27(23)11-18)28-25(31)8-5-9-26(28)32/h3-11,17,19-20H,12-16H2,1-2H3,(H,33,37)/t19-,20-/m0/s1.
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 555.94 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 59067106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).