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

C28H27ClF2N4O3 — CID 171902995

IUPAC7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CCC(F)(F)C6)cc45)C(=O)NC3C2)c1
InChIInChI=1S/C28H27ClF2N4O3/c1-38-19-5-7-23(29)21(12-19)16-3-6-20-24(10-16)33-27(37)35(26(20)36)25-14-32-13-17-2-4-18(11-22(17)25)34-9-8-28(30,31)15-34/h2,4-5,7,11-14,16,20,24H,3,6,8-10,15H2,1H3,(H,33,37)
InChIKeyKZKVXRLETNEIBX-UHFFFAOYSA-N
MW541.00 g/mol
LogP5.75
Rot. Bonds4

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

7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902995) has the molecular formula C28H27ClF2N4O3 and a molecular weight of 541.00 g/mol. Its IUPAC name is 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902995
Molecular FormulaC28H27ClF2N4O3
Molecular Weight541.00 g/mol
Exact Mass540.17
IUPAC Name7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CCC(F)(F)C6)cc45)C(=O)NC3C2)c1
InChIInChI=1S/C28H27ClF2N4O3/c1-38-19-5-7-23(29)21(12-19)16-3-6-20-24(10-16)33-27(37)35(26(20)36)25-14-32-13-17-2-4-18(11-22(17)25)34-9-8-28(30,31)15-34/h2,4-5,7,11-14,16,20,24H,3,6,8-10,15H2,1H3,(H,33,37)
InChIKeyKZKVXRLETNEIBX-UHFFFAOYSA-N
XLogP5.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)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-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902995) is 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)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-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CCC(F)(F)C6)cc45)C(=O)NC3C2)c1.
What is the InChIKey of 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is KZKVXRLETNEIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O3/c1-38-19-5-7-23(29)21(12-19)16-3-6-20-24(10-16)33-27(37)35(26(20)36)25-14-32-13-17-2-4-18(11-22(17)25)34-9-8-28(30,31)15-34/h2,4-5,7,11-14,16,20,24H,3,6,8-10,15H2,1H3,(H,33,37).
What are the key properties of 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 541.00 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).