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

C24H20ClF2N3O3 — CID 171902918

IUPAC7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3cc(OC(F)F)ccc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H20ClF2N3O3/c25-19-8-6-15(33-23(26)27)10-18(19)13-5-7-17-20(9-13)29-24(32)30(22(17)31)21-12-28-11-14-3-1-2-4-16(14)21/h1-4,6,8,10-13,17,20,23H,5,7,9H2,(H,29,32)
InChIKeyICXGMSQWZLADJD-UHFFFAOYSA-N
MW471.89 g/mol
LogP5.50
Rot. Bonds4

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

7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902918) has the molecular formula C24H20ClF2N3O3 and a molecular weight of 471.89 g/mol. Its IUPAC name is 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902918
Molecular FormulaC24H20ClF2N3O3
Molecular Weight471.89 g/mol
Exact Mass471.12
IUPAC Name7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3cc(OC(F)F)ccc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H20ClF2N3O3/c25-19-8-6-15(33-23(26)27)10-18(19)13-5-7-17-20(9-13)29-24(32)30(22(17)31)21-12-28-11-14-3-1-2-4-16(14)21/h1-4,6,8,10-13,17,20,23H,5,7,9H2,(H,29,32)
InChIKeyICXGMSQWZLADJD-UHFFFAOYSA-N
XLogP5.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902918) is 7-[2-chloro-5-(difluoromethoxy)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-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3cc(OC(F)F)ccc3Cl)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is ICXGMSQWZLADJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O3/c25-19-8-6-15(33-23(26)27)10-18(19)13-5-7-17-20(9-13)29-24(32)30(22(17)31)21-12-28-11-14-3-1-2-4-16(14)21/h1-4,6,8,10-13,17,20,23H,5,7,9H2,(H,29,32).
What are the key properties of 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 471.89 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-5-(difluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).