1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one

C27H30FN5O3 — CID 71011868

IUPAC1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one
SMILESCn1c(N2CCC3(CC2)NC(=O)NC2=CCCC=C23)cc(C(=O)N2CCC3C=C(F)C=CC32)cc1=O
InChIInChI=1S/C27H30FN5O3/c1-31-23(32-12-9-27(10-13-32)20-4-2-3-5-21(20)29-26(36)30-27)15-18(16-24(31)34)25(35)33-11-8-17-14-19(28)6-7-22(17)33/h4-7,14-17,22H,2-3,8-13H2,1H3,(H2,29,30,36)
InChIKeyYXBFLSXKIOLESI-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.90
Rot. Bonds2

About 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one

1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one (PubChem CID 71011868) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one
PubChem CID71011868
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one
SMILESCn1c(N2CCC3(CC2)NC(=O)NC2=CCCC=C23)cc(C(=O)N2CCC3C=C(F)C=CC32)cc1=O
InChIInChI=1S/C27H30FN5O3/c1-31-23(32-12-9-27(10-13-32)20-4-2-3-5-21(20)29-26(36)30-27)15-18(16-24(31)34)25(35)33-11-8-17-14-19(28)6-7-22(17)33/h4-7,14-17,22H,2-3,8-13H2,1H3,(H2,29,30,36)
InChIKeyYXBFLSXKIOLESI-UHFFFAOYSA-N
XLogP2.90
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one (CID 71011868) is 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one is Cn1c(N2CCC3(CC2)NC(=O)NC2=CCCC=C23)cc(C(=O)N2CCC3C=C(F)C=CC32)cc1=O.
What is the InChIKey of 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one?
The InChIKey is YXBFLSXKIOLESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-31-23(32-12-9-27(10-13-32)20-4-2-3-5-21(20)29-26(36)30-27)15-18(16-24(31)34)25(35)33-11-8-17-14-19(28)6-7-22(17)33/h4-7,14-17,22H,2-3,8-13H2,1H3,(H2,29,30,36).
What are the key properties of 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one?
1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one has a molecular weight of 491.57 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(5-fluoro-2,3,3a,7a-tetrahydroindole-1-carbonyl)-1-methyl-6-oxo-2-pyridinyl]spiro[1,3,6,7-tetrahydroquinazoline-4,4'-piperidine]-2-one is sourced from PubChem (CID 71011868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).