(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

C20H20FN3O2 — CID 99748836

IUPAC(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCN1c2cc(C(=O)NCc3ccc(F)cc3)ccc2C(=O)N2CCC[C@@H]21
InChIInChI=1S/C20H20FN3O2/c1-23-17-11-14(19(25)22-12-13-4-7-15(21)8-5-13)6-9-16(17)20(26)24-10-2-3-18(23)24/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyQCPYFLAGCLRZBT-GOSISDBHSA-N
MW353.40 g/mol
LogP2.77
Rot. Bonds3

About (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 99748836) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID99748836
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCN1c2cc(C(=O)NCc3ccc(F)cc3)ccc2C(=O)N2CCC[C@@H]21
InChIInChI=1S/C20H20FN3O2/c1-23-17-11-14(19(25)22-12-13-4-7-15(21)8-5-13)6-9-16(17)20(26)24-10-2-3-18(23)24/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyQCPYFLAGCLRZBT-GOSISDBHSA-N
XLogP2.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 99748836) is (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is CN1c2cc(C(=O)NCc3ccc(F)cc3)ccc2C(=O)N2CCC[C@@H]21.
What is the InChIKey of (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is QCPYFLAGCLRZBT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-23-17-11-14(19(25)22-12-13-4-7-15(21)8-5-13)6-9-16(17)20(26)24-10-2-3-18(23)24/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,25)/t18-/m1/s1.
What are the key properties of (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 99748836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).