2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one

C27H29Cl2FN6O2 — CID 178029076

IUPAC2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCNC4(CC4)C3)[nH]c(=O)c2cc1F
InChIInChI=1S/C27H29Cl2FN6O2/c1-15-25-16(8-17(28)9-19(25)29)2-6-36(15)24(37)12-31-22-11-21-18(10-20(22)30)26(38)34-23(33-21)13-35-7-5-32-27(14-35)3-4-27/h8-11,15,31-32H,2-7,12-14H2,1H3,(H,33,34,38)
InChIKeyOWVLUOJVPMZDNW-UHFFFAOYSA-N
MW559.47 g/mol
LogP3.86
Rot. Bonds5

About 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one

2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one (PubChem CID 178029076) has the molecular formula C27H29Cl2FN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
PubChem CID178029076
Molecular FormulaC27H29Cl2FN6O2
Molecular Weight559.47 g/mol
Exact Mass558.17
IUPAC Name2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCNC4(CC4)C3)[nH]c(=O)c2cc1F
InChIInChI=1S/C27H29Cl2FN6O2/c1-15-25-16(8-17(28)9-19(25)29)2-6-36(15)24(37)12-31-22-11-21-18(10-20(22)30)26(38)34-23(33-21)13-35-7-5-32-27(14-35)3-4-27/h8-11,15,31-32H,2-7,12-14H2,1H3,(H,33,34,38)
InChIKeyOWVLUOJVPMZDNW-UHFFFAOYSA-N
XLogP3.86
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one (CID 178029076) is 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCNC4(CC4)C3)[nH]c(=O)c2cc1F.
What is the InChIKey of 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The InChIKey is OWVLUOJVPMZDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN6O2/c1-15-25-16(8-17(28)9-19(25)29)2-6-36(15)24(37)12-31-22-11-21-18(10-20(22)30)26(38)34-23(33-21)13-35-7-5-32-27(14-35)3-4-27/h8-11,15,31-32H,2-7,12-14H2,1H3,(H,33,34,38).
What are the key properties of 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one has a molecular weight of 559.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-diazaspiro[2.5]octan-7-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 178029076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).