7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C27H21ClF2N6O2 — CID 174321555

IUPAC7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESN/C(=C\N(N)CC(F)F)c1cccc(Cl)c1-c1ccc2c(=O)n(-c3cncc4ccccc34)c(=O)[nH]c2c1
InChIInChI=1S/C27H21ClF2N6O2/c28-20-7-3-6-18(21(31)13-35(32)14-24(29)30)25(20)15-8-9-19-22(10-15)34-27(38)36(26(19)37)23-12-33-11-16-4-1-2-5-17(16)23/h1-13,24H,14,31-32H2,(H,34,38)/b21-13-
InChIKeyUFWRWNQHWHKMTF-BKUYFWCQSA-N
MW534.95 g/mol
LogP4.25
Rot. Bonds6

About 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 174321555) has the molecular formula C27H21ClF2N6O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID174321555
Molecular FormulaC27H21ClF2N6O2
Molecular Weight534.95 g/mol
Exact Mass534.14
IUPAC Name7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESN/C(=C\N(N)CC(F)F)c1cccc(Cl)c1-c1ccc2c(=O)n(-c3cncc4ccccc34)c(=O)[nH]c2c1
InChIInChI=1S/C27H21ClF2N6O2/c28-20-7-3-6-18(21(31)13-35(32)14-24(29)30)25(20)15-8-9-19-22(10-15)34-27(38)36(26(19)37)23-12-33-11-16-4-1-2-5-17(16)23/h1-13,24H,14,31-32H2,(H,34,38)/b21-13-
InChIKeyUFWRWNQHWHKMTF-BKUYFWCQSA-N
XLogP4.25
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 174321555) is 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is N/C(=C\N(N)CC(F)F)c1cccc(Cl)c1-c1ccc2c(=O)n(-c3cncc4ccccc34)c(=O)[nH]c2c1.
What is the InChIKey of 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is UFWRWNQHWHKMTF-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H21ClF2N6O2/c28-20-7-3-6-18(21(31)13-35(32)14-24(29)30)25(20)15-8-9-19-22(10-15)34-27(38)36(26(19)37)23-12-33-11-16-4-1-2-5-17(16)23/h1-13,24H,14,31-32H2,(H,34,38)/b21-13-.
What are the key properties of 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 534.95 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(Z)-1-amino-2-[amino(2,2-difluoroethyl)amino]ethenyl]-6-chlorophenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 174321555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).