7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one

C25H28ClFN6O2 — CID 178029056

IUPAC7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C25H28ClFN6O2/c1-15-18-3-2-17(26)10-16(18)4-7-33(15)24(34)13-29-22-12-21-19(11-20(22)27)25(35)31-23(30-21)14-32-8-5-28-6-9-32/h2-3,10-12,15,28-29H,4-9,13-14H2,1H3,(H,30,31,35)/t15-/m0/s1
InChIKeyOKQOURRPGNRLRO-HNNXBMFYSA-N
MW498.99 g/mol
LogP2.68
Rot. Bonds5

About 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one

7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one (PubChem CID 178029056) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
PubChem CID178029056
Molecular FormulaC25H28ClFN6O2
Molecular Weight498.99 g/mol
Exact Mass498.19
IUPAC Name7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C25H28ClFN6O2/c1-15-18-3-2-17(26)10-16(18)4-7-33(15)24(34)13-29-22-12-21-19(11-20(22)27)25(35)31-23(30-21)14-32-8-5-28-6-9-32/h2-3,10-12,15,28-29H,4-9,13-14H2,1H3,(H,30,31,35)/t15-/m0/s1
InChIKeyOKQOURRPGNRLRO-HNNXBMFYSA-N
XLogP2.68
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one (CID 178029056) is 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one is C[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCNCC3)[nH]c(=O)c2cc1F.
What is the InChIKey of 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
The InChIKey is OKQOURRPGNRLRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c1-15-18-3-2-17(26)10-16(18)4-7-33(15)24(34)13-29-22-12-21-19(11-20(22)27)25(35)31-23(30-21)14-32-8-5-28-6-9-32/h2-3,10-12,15,28-29H,4-9,13-14H2,1H3,(H,30,31,35)/t15-/m0/s1.
What are the key properties of 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one?
7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one has a molecular weight of 498.99 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-6-fluoro-2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178029056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).