N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide

C27H29FN6O6 — CID 139907084

IUPACN-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
SMILESCCn1c(=O)n(C)c2cc(NC(=O)CO)c(C(=O)N3CCC(n4c(=O)c5cc(F)ccc5n(C)c4=O)CC3)cc21
InChIInChI=1S/C27H29FN6O6/c1-4-33-22-12-17(19(29-23(36)14-35)13-21(22)31(3)26(33)39)24(37)32-9-7-16(8-10-32)34-25(38)18-11-15(28)5-6-20(18)30(2)27(34)40/h5-6,11-13,16,35H,4,7-10,14H2,1-3H3,(H,29,36)
InChIKeyBWRWPCQJJHOMCR-UHFFFAOYSA-N
MW552.56 g/mol
LogP0.92
Rot. Bonds5

About N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide

N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide (PubChem CID 139907084) has the molecular formula C27H29FN6O6 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
PubChem CID139907084
Molecular FormulaC27H29FN6O6
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC NameN-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
SMILESCCn1c(=O)n(C)c2cc(NC(=O)CO)c(C(=O)N3CCC(n4c(=O)c5cc(F)ccc5n(C)c4=O)CC3)cc21
InChIInChI=1S/C27H29FN6O6/c1-4-33-22-12-17(19(29-23(36)14-35)13-21(22)31(3)26(33)39)24(37)32-9-7-16(8-10-32)34-25(38)18-11-15(28)5-6-20(18)30(2)27(34)40/h5-6,11-13,16,35H,4,7-10,14H2,1-3H3,(H,29,36)
InChIKeyBWRWPCQJJHOMCR-UHFFFAOYSA-N
XLogP0.92
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
The IUPAC name of N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide (CID 139907084) is N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide is CCn1c(=O)n(C)c2cc(NC(=O)CO)c(C(=O)N3CCC(n4c(=O)c5cc(F)ccc5n(C)c4=O)CC3)cc21.
What is the InChIKey of N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
The InChIKey is BWRWPCQJJHOMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O6/c1-4-33-22-12-17(19(29-23(36)14-35)13-21(22)31(3)26(33)39)24(37)32-9-7-16(8-10-32)34-25(38)18-11-15(28)5-6-20(18)30(2)27(34)40/h5-6,11-13,16,35H,4,7-10,14H2,1-3H3,(H,29,36).
What are the key properties of N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide?
N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide has a molecular weight of 552.56 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide is sourced from PubChem (CID 139907084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).