6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one

C28H24ClFN8O — CID 172601948

IUPAC6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2cc(Cl)ccc2NCN1[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1
InChIInChI=1S/C28H24ClFN8O/c29-16-8-9-22-20(10-16)28(39)37(15-33-22)17-4-3-5-18(11-17)38-25-12-23(26-32-14-34-36-26)31-13-24(25)35-27(38)19-6-1-2-7-21(19)30/h1-2,6-10,12-14,17-18,33H,3-5,11,15H2,(H,32,34,36)/t17-,18+/m0/s1
InChIKeyCDJCYWWSBJYZCZ-ZWKOTPCHSA-N
MW543.01 g/mol
LogP5.68
Rot. Bonds4

About 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one

6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one (PubChem CID 172601948) has the molecular formula C28H24ClFN8O and a molecular weight of 543.01 g/mol. Its IUPAC name is 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one
PubChem CID172601948
Molecular FormulaC28H24ClFN8O
Molecular Weight543.01 g/mol
Exact Mass542.17
IUPAC Name6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2cc(Cl)ccc2NCN1[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1
InChIInChI=1S/C28H24ClFN8O/c29-16-8-9-22-20(10-16)28(39)37(15-33-22)17-4-3-5-18(11-17)38-25-12-23(26-32-14-34-36-26)31-13-24(25)35-27(38)19-6-1-2-7-21(19)30/h1-2,6-10,12-14,17-18,33H,3-5,11,15H2,(H,32,34,36)/t17-,18+/m0/s1
InChIKeyCDJCYWWSBJYZCZ-ZWKOTPCHSA-N
XLogP5.68
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.01
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one (CID 172601948) is 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one is O=C1c2cc(Cl)ccc2NCN1[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1.
What is the InChIKey of 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is CDJCYWWSBJYZCZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H24ClFN8O/c29-16-8-9-22-20(10-16)28(39)37(15-33-22)17-4-3-5-18(11-17)38-25-12-23(26-32-14-34-36-26)31-13-24(25)35-27(38)19-6-1-2-7-21(19)30/h1-2,6-10,12-14,17-18,33H,3-5,11,15H2,(H,32,34,36)/t17-,18+/m0/s1.
What are the key properties of 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one?
6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 543.01 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 172601948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).