6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one

C29H32F2N4O4 — CID 139370355

IUPAC6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc3cc(F)c(F)cc3c2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIInChI=1S/C29H32F2N4O4/c30-22-14-21-24(15-23(22)31)32-19-34(26(21)36)18-29(38)10-11-33(17-28(29)8-4-5-9-28)27(37)35-12-13-39-16-25(35)20-6-2-1-3-7-20/h1-3,6-7,14-15,19,25,38H,4-5,8-13,16-18H2/t25-,29?/m0/s1
InChIKeyZMRSTPIYUZQLKA-GMMLNUAGSA-N
MW538.60 g/mol
LogP3.87
Rot. Bonds3

About 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one

6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one (PubChem CID 139370355) has the molecular formula C29H32F2N4O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
PubChem CID139370355
Molecular FormulaC29H32F2N4O4
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc3cc(F)c(F)cc3c2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIInChI=1S/C29H32F2N4O4/c30-22-14-21-24(15-23(22)31)32-19-34(26(21)36)18-29(38)10-11-33(17-28(29)8-4-5-9-28)27(37)35-12-13-39-16-25(35)20-6-2-1-3-7-20/h1-3,6-7,14-15,19,25,38H,4-5,8-13,16-18H2/t25-,29?/m0/s1
InChIKeyZMRSTPIYUZQLKA-GMMLNUAGSA-N
XLogP3.87
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139369972
2-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2,7-naphthyridin-1-one
CID 139369965
5-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 154926892
3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
CID 146670858
3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
CID 167460376
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 139370033
1-benzyl-5-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146627588
4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139370605
6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 162711665
3-[[(10S)-7-[2-(3,4-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627507
3-[[7-[(2S,4S)-4-amino-2-phenylpiperidine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627595
3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
CID 139370474

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
The IUPAC name of 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one (CID 139370355) is 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one is O=C(N1CCC(O)(Cn2cnc3cc(F)c(F)cc3c2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1.
What is the InChIKey of 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
The InChIKey is ZMRSTPIYUZQLKA-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H32F2N4O4/c30-22-14-21-24(15-23(22)31)32-19-34(26(21)36)18-29(38)10-11-33(17-28(29)8-4-5-9-28)27(37)35-12-13-39-16-25(35)20-6-2-1-3-7-20/h1-3,6-7,14-15,19,25,38H,4-5,8-13,16-18H2/t25-,29?/m0/s1.
What are the key properties of 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one has a molecular weight of 538.60 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3-[[10-hydroxy-7-[(3R)-3-phenylmorpholine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 139370355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).