7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane

C32H36FN3O2 — CID 143644476

IUPAC7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane
SMILESCC.O=C1N(c2cccc(F)c2)C(c2ccc(O)cc2)C12CCN(C(NCc1ccccc1)=C1CC1)CC2
InChIInChI=1S/C30H30FN3O2.C2H6/c31-24-7-4-8-25(19-24)34-27(22-11-13-26(35)14-12-22)30(29(34)36)15-17-33(18-16-30)28(23-9-10-23)32-20-21-5-2-1-3-6-21;1-2/h1-8,11-14,19,27,32,35H,9-10,15-18,20H2;1-2H3
InChIKeyTZYHFUUMPUCNEA-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.52
Rot. Bonds6

About 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane

7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane (PubChem CID 143644476) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane.

Molecular Properties

Compound Name7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane
PubChem CID143644476
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC Name7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane
SMILESCC.O=C1N(c2cccc(F)c2)C(c2ccc(O)cc2)C12CCN(C(NCc1ccccc1)=C1CC1)CC2
InChIInChI=1S/C30H30FN3O2.C2H6/c31-24-7-4-8-25(19-24)34-27(22-11-13-26(35)14-12-22)30(29(34)36)15-17-33(18-16-30)28(23-9-10-23)32-20-21-5-2-1-3-6-21;1-2/h1-8,11-14,19,27,32,35H,9-10,15-18,20H2;1-2H3
InChIKeyTZYHFUUMPUCNEA-UHFFFAOYSA-N
XLogP6.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-3-oxo-N-(pyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 143644299
N-[(3-fluorophenyl)methyl]-3-(4-hydroxyphenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 70306745
1-(3-fluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108616407
N-(3,5-dimethoxyphenyl)-3-oxo-1,2-diphenyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24955236
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
1-(4-chlorophenyl)-N-(2,6-dichlorophenyl)-2-(4-fluorophenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 59688484
2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 59688463
(4S)-3,3-difluoro-4-(4-fluorophenyl)-1-phenylazetidin-2-one
CID 2316341
N-benzyl-1-[(3-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247167
N-benzyl-1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113003928
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763

Frequently Asked Questions

What is the IUPAC name of 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane?
The IUPAC name of 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane (CID 143644476) is 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane.
What is the SMILES notation for 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane?
The canonical SMILES for 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane is CC.O=C1N(c2cccc(F)c2)C(c2ccc(O)cc2)C12CCN(C(NCc1ccccc1)=C1CC1)CC2.
What is the InChIKey of 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane?
The InChIKey is TZYHFUUMPUCNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2.C2H6/c31-24-7-4-8-25(19-24)34-27(22-11-13-26(35)14-12-22)30(29(34)36)15-17-33(18-16-30)28(23-9-10-23)32-20-21-5-2-1-3-6-21;1-2/h1-8,11-14,19,27,32,35H,9-10,15-18,20H2;1-2H3.
What are the key properties of 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane?
7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane has a molecular weight of 513.66 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(benzylamino)-cyclopropylidenemethyl]-2-(3-fluorophenyl)-1-(4-hydroxyphenyl)-2,7-diazaspiro[3.5]nonan-3-one;ethane is sourced from PubChem (CID 143644476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).