N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

C23H20F2N4O2 — CID 166635656

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCCN1CCC(F)(F)C1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C23H20F2N4O2/c24-23(25)7-10-28(14-23)11-8-26-21(30)17-6-3-9-29-20(17)27-19-13-16-5-2-1-4-15(16)12-18(19)22(29)31/h1-6,9,12-13H,7-8,10-11,14H2,(H,26,30)
InChIKeyINLRRDIOGIWDMH-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.07
Rot. Bonds4

About N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 166635656) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID166635656
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCCN1CCC(F)(F)C1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C23H20F2N4O2/c24-23(25)7-10-28(14-23)11-8-26-21(30)17-6-3-9-29-20(17)27-19-13-16-5-2-1-4-15(16)12-18(19)22(29)31/h1-6,9,12-13H,7-8,10-11,14H2,(H,26,30)
InChIKeyINLRRDIOGIWDMH-UHFFFAOYSA-N
XLogP3.07
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 166635656) is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is O=C(NCCN1CCC(F)(F)C1)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is INLRRDIOGIWDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c24-23(25)7-10-28(14-23)11-8-26-21(30)17-6-3-9-29-20(17)27-19-13-16-5-2-1-4-15(16)12-18(19)22(29)31/h1-6,9,12-13H,7-8,10-11,14H2,(H,26,30).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 166635656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).