7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C27H23ClF2N6O2 — CID 171902880

IUPAC7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cn(CC(F)F)nn3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C27H23ClF2N6O2/c28-20-7-3-6-18(22-13-35(34-33-22)14-24(29)30)25(20)15-8-9-19-21(10-15)32-27(38)36(26(19)37)23-12-31-11-16-4-1-2-5-17(16)23/h1-7,11-13,15,19,21,24H,8-10,14H2,(H,32,38)
InChIKeyMVVUNVOQWQDXRA-UHFFFAOYSA-N
MW536.97 g/mol
LogP5.42
Rot. Bonds5

About 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902880) has the molecular formula C27H23ClF2N6O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902880
Molecular FormulaC27H23ClF2N6O2
Molecular Weight536.97 g/mol
Exact Mass536.15
IUPAC Name7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cn(CC(F)F)nn3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C27H23ClF2N6O2/c28-20-7-3-6-18(22-13-35(34-33-22)14-24(29)30)25(20)15-8-9-19-21(10-15)32-27(38)36(26(19)37)23-12-31-11-16-4-1-2-5-17(16)23/h1-7,11-13,15,19,21,24H,8-10,14H2,(H,32,38)
InChIKeyMVVUNVOQWQDXRA-UHFFFAOYSA-N
XLogP5.42
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902880) is 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3c(Cl)cccc3-c3cn(CC(F)F)nn3)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is MVVUNVOQWQDXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2/c28-20-7-3-6-18(22-13-35(34-33-22)14-24(29)30)25(20)15-8-9-19-21(10-15)32-27(38)36(26(19)37)23-12-31-11-16-4-1-2-5-17(16)23/h1-7,11-13,15,19,21,24H,8-10,14H2,(H,32,38).
What are the key properties of 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 536.97 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[1-(2,2-difluoroethyl)triazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).