7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C28H18ClF2N5O2 — CID 170772390

IUPAC7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCn1ncc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1C(F)F
InChIInChI=1S/C28H18ClF2N5O2/c1-35-25(26(30)31)20(13-33-35)18-7-4-8-21(29)24(18)15-9-10-19-22(11-15)34-28(38)36(27(19)37)23-14-32-12-16-5-2-3-6-17(16)23/h2-14,26H,1H3,(H,34,38)
InChIKeyRIXKZBNIOFZEII-UHFFFAOYSA-N
MW529.93 g/mol
LogP5.89
Rot. Bonds4

About 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170772390) has the molecular formula C28H18ClF2N5O2 and a molecular weight of 529.93 g/mol. Its IUPAC name is 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170772390
Molecular FormulaC28H18ClF2N5O2
Molecular Weight529.93 g/mol
Exact Mass529.11
IUPAC Name7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCn1ncc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1C(F)F
InChIInChI=1S/C28H18ClF2N5O2/c1-35-25(26(30)31)20(13-33-35)18-7-4-8-21(29)24(18)15-9-10-19-22(11-15)34-28(38)36(27(19)37)23-14-32-12-16-5-2-3-6-17(16)23/h2-14,26H,1H3,(H,34,38)
InChIKeyRIXKZBNIOFZEII-UHFFFAOYSA-N
XLogP5.89
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.93
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170772390) is 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is Cn1ncc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c1C(F)F.
What is the InChIKey of 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is RIXKZBNIOFZEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF2N5O2/c1-35-25(26(30)31)20(13-33-35)18-7-4-8-21(29)24(18)15-9-10-19-22(11-15)34-28(38)36(27(19)37)23-14-32-12-16-5-2-3-6-17(16)23/h2-14,26H,1H3,(H,34,38).
What are the key properties of 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 529.93 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).