N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C20H18FN3O2 — CID 2648481

IUPACN-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H18FN3O2/c21-14-6-8-15(9-7-14)22-19(25)13-5-10-16-17(12-13)23-18-4-2-1-3-11-24(18)20(16)26/h5-10,12H,1-4,11H2,(H,22,25)
InChIKeyBHZAELAMSYEDCF-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.51
Rot. Bonds2

About N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2648481) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2648481
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC NameN-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H18FN3O2/c21-14-6-8-15(9-7-14)22-19(25)13-5-10-16-17(12-13)23-18-4-2-1-3-11-24(18)20(16)26/h5-10,12H,1-4,11H2,(H,22,25)
InChIKeyBHZAELAMSYEDCF-UHFFFAOYSA-N
XLogP3.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2648481) is N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is BHZAELAMSYEDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-14-6-8-15(9-7-14)22-19(25)13-5-10-16-17(12-13)23-18-4-2-1-3-11-24(18)20(16)26/h5-10,12H,1-4,11H2,(H,22,25).
What are the key properties of N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2648481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).