2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide

C22H18FN3O2 — CID 94091838

IUPAC2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide
SMILESC[C@H](CNC(=O)c1cccn2c(=O)c3cc(F)ccc3nc12)c1ccccc1
InChIInChI=1S/C22H18FN3O2/c1-14(15-6-3-2-4-7-15)13-24-21(27)17-8-5-11-26-20(17)25-19-10-9-16(23)12-18(19)22(26)28/h2-12,14H,13H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyCDKMUKCQXSXILZ-CQSZACIVSA-N
MW375.40 g/mol
LogP3.52
Rot. Bonds4

About 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide

2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide (PubChem CID 94091838) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide
PubChem CID94091838
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide
SMILESC[C@H](CNC(=O)c1cccn2c(=O)c3cc(F)ccc3nc12)c1ccccc1
InChIInChI=1S/C22H18FN3O2/c1-14(15-6-3-2-4-7-15)13-24-21(27)17-8-5-11-26-20(17)25-19-10-9-16(23)12-18(19)22(26)28/h2-12,14H,13H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyCDKMUKCQXSXILZ-CQSZACIVSA-N
XLogP3.52
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide (CID 94091838) is 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide is C[C@H](CNC(=O)c1cccn2c(=O)c3cc(F)ccc3nc12)c1ccccc1.
What is the InChIKey of 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide?
The InChIKey is CDKMUKCQXSXILZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-14(15-6-3-2-4-7-15)13-24-21(27)17-8-5-11-26-20(17)25-19-10-9-16(23)12-18(19)22(26)28/h2-12,14H,13H2,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide?
2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 94091838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).