tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane

C30H38FN3O3 — CID 177027861

IUPACtert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane
SMILESCC.Cc1cccc2c1c(=O)nc1n2-c2cc(C3(F)CCN(C(=O)OC(C)(C)C)CC3)ccc2C1(C)C
InChIInChI=1S/C28H32FN3O3.C2H6/c1-17-8-7-9-20-22(17)23(33)30-24-27(5,6)19-11-10-18(16-21(19)32(20)24)28(29)12-14-31(15-13-28)25(34)35-26(2,3)4;1-2/h7-11,16H,12-15H2,1-6H3;1-2H3
InChIKeyGYVYMWLPEBMPHT-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.56
Rot. Bonds1

About tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane

tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane (PubChem CID 177027861) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane
PubChem CID177027861
Molecular FormulaC30H38FN3O3
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC Nametert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane
SMILESCC.Cc1cccc2c1c(=O)nc1n2-c2cc(C3(F)CCN(C(=O)OC(C)(C)C)CC3)ccc2C1(C)C
InChIInChI=1S/C28H32FN3O3.C2H6/c1-17-8-7-9-20-22(17)23(33)30-24-27(5,6)19-11-10-18(16-21(19)32(20)24)28(29)12-14-31(15-13-28)25(34)35-26(2,3)4;1-2/h7-11,16H,12-15H2,1-6H3;1-2H3
InChIKeyGYVYMWLPEBMPHT-UHFFFAOYSA-N
XLogP6.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 171105316
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-[6-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 153362059
tert-butyl 6-methyl-2-oxo-1-propan-2-ylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 59655954
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate
CID 142697827
tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 67170370
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane (CID 177027861) is tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane is CC.Cc1cccc2c1c(=O)nc1n2-c2cc(C3(F)CCN(C(=O)OC(C)(C)C)CC3)ccc2C1(C)C.
What is the InChIKey of tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane?
The InChIKey is GYVYMWLPEBMPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3.C2H6/c1-17-8-7-9-20-22(17)23(33)30-24-27(5,6)19-11-10-18(16-21(19)32(20)24)28(29)12-14-31(15-13-28)25(34)35-26(2,3)4;1-2/h7-11,16H,12-15H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane?
tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane has a molecular weight of 507.65 g/mol, XLogP of 6.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 177027861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).