(1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C31H40F2N4O2 — CID 162084023

IUPAC(1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccc(F)cc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C19H22F2N2O.C12H18N2O/c1-18(2)13-7-8-19(18,3)16-15(13)17(24)23(22(16)4)10-11-5-6-12(20)9-14(11)21;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h5-6,9,13H,7-8,10H2,1-4H3;7H,5-6H2,1-4H3,(H,13,15)/t13-,19+;7-,12+/m11/s1
InChIKeyZCSIHLWAJBNDRZ-AIZGTYGRSA-N
MW538.68 g/mol
LogP5.58
Rot. Bonds2

About (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

(1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 162084023) has the molecular formula C31H40F2N4O2 and a molecular weight of 538.68 g/mol. Its IUPAC name is (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name(1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID162084023
Molecular FormulaC31H40F2N4O2
Molecular Weight538.68 g/mol
Exact Mass538.31
IUPAC Name(1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccc(F)cc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C19H22F2N2O.C12H18N2O/c1-18(2)13-7-8-19(18,3)16-15(13)17(24)23(22(16)4)10-11-5-6-12(20)9-14(11)21;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h5-6,9,13H,7-8,10H2,1-4H3;7H,5-6H2,1-4H3,(H,13,15)/t13-,19+;7-,12+/m11/s1
InChIKeyZCSIHLWAJBNDRZ-AIZGTYGRSA-N
XLogP5.58
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one with MolForge

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Related Compounds

(2S,7S)-10-[(2,4-difluorophenyl)methyl]-2,3,3,11-tetramethyl-10,11-diazatetracyclo[6.3.0.02,4.04,7]undec-1(8)-en-9-one
CID 163680237
(1R,7S)-4-(2,4-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane
CID 161015038
(1S,7R)-1,3,10,10-tetramethyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;2,2,2-trifluoroacetic acid
CID 172855629
(1R,7S)-4-(2,4-difluorophenyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane
CID 159723902
4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 76653422
(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 159494154
1-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 77073122
1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115947831
ethyl 3-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67030041
1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
CID 64882658
1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
CID 64884158
2-[(2,4-difluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 13192579

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 162084023) is (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is Cn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccc(F)cc1F)[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is ZCSIHLWAJBNDRZ-AIZGTYGRSA-N. The full InChI is InChI=1S/C19H22F2N2O.C12H18N2O/c1-18(2)13-7-8-19(18,3)16-15(13)17(24)23(22(16)4)10-11-5-6-12(20)9-14(11)21;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h5-6,9,13H,7-8,10H2,1-4H3;7H,5-6H2,1-4H3,(H,13,15)/t13-,19+;7-,12+/m11/s1.
What are the key properties of (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
(1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 538.68 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[(2,4-difluorophenyl)methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 162084023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).