(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

C20H22F2N2O — CID 163680237

IUPAC(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
SMILESCn1c2c(c(=O)n1Cc1ccc(F)cc1F)[C@H]1CCC13C(C)(C)[C@]23C
InChIInChI=1S/C20H22F2N2O/c1-18(2)19(3)16-15(13-7-8-20(13,18)19)17(25)24(23(16)4)10-11-5-6-12(21)9-14(11)22/h5-6,9,13H,7-8,10H2,1-4H3/t13-,19+,20?/m1/s1
InChIKeyJKFKEJZPRUCNLP-LZXZIGIKSA-N
MW344.41 g/mol
LogP3.69
Rot. Bonds2

About (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

(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 (PubChem CID 163680237) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163680237
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(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
SMILESCn1c2c(c(=O)n1Cc1ccc(F)cc1F)[C@H]1CCC13C(C)(C)[C@]23C
InChIInChI=1S/C20H22F2N2O/c1-18(2)19(3)16-15(13-7-8-20(13,18)19)17(25)24(23(16)4)10-11-5-6-12(21)9-14(11)22/h5-6,9,13H,7-8,10H2,1-4H3/t13-,19+,20?/m1/s1
InChIKeyJKFKEJZPRUCNLP-LZXZIGIKSA-N
XLogP3.69
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
1-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 77073122
2-[(2,4-difluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 13192579
4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one
CID 68680234
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanol
CID 2057631
3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 79785335
1-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124425
1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115947831
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
1-[(2,4-difluorophenyl)methyl]-3-(methylamino)pyrrolidin-2-one
CID 62228510
1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
CID 64884158
1-[(2,4-difluorophenyl)methyl]-5,5-diethyl-2-methylpiperazine
CID 64859837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c2c(c(=O)n1Cc1ccc(F)cc1F)[C@H]1CCC13C(C)(C)[C@]23C.
What is the InChIKey of (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?
The InChIKey is JKFKEJZPRUCNLP-LZXZIGIKSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-18(2)19(3)16-15(13-7-8-20(13,18)19)17(25)24(23(16)4)10-11-5-6-12(21)9-14(11)22/h5-6,9,13H,7-8,10H2,1-4H3/t13-,19+,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.41 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163680237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).