6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C33H31FN8O4 — CID 177172004

IUPAC6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCc4nc[nH]c(=O)c4C3)cc12
InChIInChI=1S/C33H31FN8O4/c1-46-28-7-3-2-6-21(28)23-15-22(20-5-4-11-40(17-20)29(43)9-13-42-14-10-37-39-42)30(34)31-24(23)16-27(38-31)33(45)41-12-8-26-25(18-41)32(44)36-19-35-26/h2-3,5-7,10,14-16,19,38H,4,8-9,11-13,17-18H2,1H3,(H,35,36,44)
InChIKeyDPGQYADAFDXFGF-UHFFFAOYSA-N
MW622.66 g/mol
LogP3.56
Rot. Bonds7

About 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 177172004) has the molecular formula C33H31FN8O4 and a molecular weight of 622.66 g/mol. Its IUPAC name is 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID177172004
Molecular FormulaC33H31FN8O4
Molecular Weight622.66 g/mol
Exact Mass622.25
IUPAC Name6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCc4nc[nH]c(=O)c4C3)cc12
InChIInChI=1S/C33H31FN8O4/c1-46-28-7-3-2-6-21(28)23-15-22(20-5-4-11-40(17-20)29(43)9-13-42-14-10-37-39-42)30(34)31-24(23)16-27(38-31)33(45)41-12-8-26-25(18-41)32(44)36-19-35-26/h2-3,5-7,10,14-16,19,38H,4,8-9,11-13,17-18H2,1H3,(H,35,36,44)
InChIKeyDPGQYADAFDXFGF-UHFFFAOYSA-N
XLogP3.56
TPSA142.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.66
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 177172004) is 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCc4nc[nH]c(=O)c4C3)cc12.
What is the InChIKey of 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DPGQYADAFDXFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O4/c1-46-28-7-3-2-6-21(28)23-15-22(20-5-4-11-40(17-20)29(43)9-13-42-14-10-37-39-42)30(34)31-24(23)16-27(38-31)33(45)41-12-8-26-25(18-41)32(44)36-19-35-26/h2-3,5-7,10,14-16,19,38H,4,8-9,11-13,17-18H2,1H3,(H,35,36,44).
What are the key properties of 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 622.66 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 177172004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).