N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide

C31H45FN4O2 — CID 71219192

IUPACN-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide
SMILESCCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccc(C)cc2c(=O)n1C1=CCC(F)C=C1
InChIInChI=1S/C31H45FN4O2/c1-6-7-8-9-10-11-12-13-29(37)35(21-20-34(4)5)24(3)30-33-28-19-14-23(2)22-27(28)31(38)36(30)26-17-15-25(32)16-18-26/h14-15,17-19,22,24-25H,6-13,16,20-21H2,1-5H3
InChIKeyPQCJVUUNMXKELU-UHFFFAOYSA-N
MW524.73 g/mol
LogP6.44
Rot. Bonds14

About N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide

N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide (PubChem CID 71219192) has the molecular formula C31H45FN4O2 and a molecular weight of 524.73 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide
PubChem CID71219192
Molecular FormulaC31H45FN4O2
Molecular Weight524.73 g/mol
Exact Mass524.35
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide
SMILESCCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccc(C)cc2c(=O)n1C1=CCC(F)C=C1
InChIInChI=1S/C31H45FN4O2/c1-6-7-8-9-10-11-12-13-29(37)35(21-20-34(4)5)24(3)30-33-28-19-14-23(2)22-27(28)31(38)36(30)26-17-15-25(32)16-18-26/h14-15,17-19,22,24-25H,6-13,16,20-21H2,1-5H3
InChIKeyPQCJVUUNMXKELU-UHFFFAOYSA-N
XLogP6.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide (CID 71219192) is N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide is CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccc(C)cc2c(=O)n1C1=CCC(F)C=C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide?
The InChIKey is PQCJVUUNMXKELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN4O2/c1-6-7-8-9-10-11-12-13-29(37)35(21-20-34(4)5)24(3)30-33-28-19-14-23(2)22-27(28)31(38)36(30)26-17-15-25(32)16-18-26/h14-15,17-19,22,24-25H,6-13,16,20-21H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide?
N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide has a molecular weight of 524.73 g/mol, XLogP of 6.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorocyclohexa-1,5-dien-1-yl)-6-methyl-4-oxoquinazolin-2-yl]ethyl]decanamide is sourced from PubChem (CID 71219192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).