3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide

C18H15FN4O4 — CID 55810946

IUPAC3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
SMILESCCn1c(=O)[nH]c2cc(C(=O)NNC(=O)c3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C18H15FN4O4/c1-2-23-17(26)13-8-5-11(9-14(13)20-18(23)27)16(25)22-21-15(24)10-3-6-12(19)7-4-10/h3-9H,2H2,1H3,(H,20,27)(H,21,24)(H,22,25)
InChIKeyRQMBVULUIBIWAV-UHFFFAOYSA-N
MW370.34 g/mol
LogP0.92
Rot. Bonds3

About 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide

3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide (PubChem CID 55810946) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide.

Molecular Properties

Compound Name3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
PubChem CID55810946
Molecular FormulaC18H15FN4O4
Molecular Weight370.34 g/mol
Exact Mass370.11
IUPAC Name3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
SMILESCCn1c(=O)[nH]c2cc(C(=O)NNC(=O)c3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C18H15FN4O4/c1-2-23-17(26)13-8-5-11(9-14(13)20-18(23)27)16(25)22-21-15(24)10-3-6-12(19)7-4-10/h3-9H,2H2,1H3,(H,20,27)(H,21,24)(H,22,25)
InChIKeyRQMBVULUIBIWAV-UHFFFAOYSA-N
XLogP0.92
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 166367509
N-(4-chlorophenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 936828
3-ethyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 52659812
2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid
CID 119170339
N-(1,1-diphenylethyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 56522577
N-[3-(difluoromethoxy)phenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55849337
1-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539179
3-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136580955
3-ethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55818543
3-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide;hydrochloride
CID 120650490
3-ethyl-2,4-dioxo-N-[(1R)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
CID 94132682

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide?
The IUPAC name of 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide (CID 55810946) is 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide.
What is the SMILES notation for 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide?
The canonical SMILES for 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide is CCn1c(=O)[nH]c2cc(C(=O)NNC(=O)c3ccc(F)cc3)ccc2c1=O.
What is the InChIKey of 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide?
The InChIKey is RQMBVULUIBIWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4/c1-2-23-17(26)13-8-5-11(9-14(13)20-18(23)27)16(25)22-21-15(24)10-3-6-12(19)7-4-10/h3-9H,2H2,1H3,(H,20,27)(H,21,24)(H,22,25).
What are the key properties of 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide?
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide has a molecular weight of 370.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide is sourced from PubChem (CID 55810946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).