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

C26H24FN5O2 — CID 178029300

IUPAC6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one
SMILESCc1nc2cc(NCC(=O)N3CCc4cc(-c5cccnc5)ccc4C3C)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C26H24FN5O2/c1-15-20-6-5-17(19-4-3-8-28-13-19)10-18(20)7-9-32(15)25(33)14-29-24-12-23-21(11-22(24)27)26(34)31-16(2)30-23/h3-6,8,10-13,15,29H,7,9,14H2,1-2H3,(H,30,31,34)
InChIKeyHDJRXXBTGPREMC-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.99
Rot. Bonds4

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

6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one (PubChem CID 178029300) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one
PubChem CID178029300
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one
SMILESCc1nc2cc(NCC(=O)N3CCc4cc(-c5cccnc5)ccc4C3C)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C26H24FN5O2/c1-15-20-6-5-17(19-4-3-8-28-13-19)10-18(20)7-9-32(15)25(33)14-29-24-12-23-21(11-22(24)27)26(34)31-16(2)30-23/h3-6,8,10-13,15,29H,7,9,14H2,1-2H3,(H,30,31,34)
InChIKeyHDJRXXBTGPREMC-UHFFFAOYSA-N
XLogP3.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one (CID 178029300) is 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one is Cc1nc2cc(NCC(=O)N3CCc4cc(-c5cccnc5)ccc4C3C)c(F)cc2c(=O)[nH]1.
What is the InChIKey of 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one?
The InChIKey is HDJRXXBTGPREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-15-20-6-5-17(19-4-3-8-28-13-19)10-18(20)7-9-32(15)25(33)14-29-24-12-23-21(11-22(24)27)26(34)31-16(2)30-23/h3-6,8,10-13,15,29H,7,9,14H2,1-2H3,(H,30,31,34).
What are the key properties of 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one?
6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one has a molecular weight of 457.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 178029300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).