(3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C24H22F3N7O — CID 156525185

IUPAC(3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5c(F)ccc(F)c5F)c4c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C24H22F3N7O/c1-13-20(28)24(12-35-13)6-9-33(10-7-24)23-30-21-18(22-29-8-11-34(22)23)17(31-32-21)5-2-14-15(25)3-4-16(26)19(14)27/h3-4,8,11,13,20H,6-7,9-10,12,28H2,1H3,(H,31,32)/t13-,20+/m0/s1
InChIKeyZKMMSSSVWOVMNA-RNODOKPDSA-N
MW481.48 g/mol
LogP2.76
Rot. Bonds1

About (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 156525185) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID156525185
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name(3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5c(F)ccc(F)c5F)c4c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C24H22F3N7O/c1-13-20(28)24(12-35-13)6-9-33(10-7-24)23-30-21-18(22-29-8-11-34(22)23)17(31-32-21)5-2-14-15(25)3-4-16(26)19(14)27/h3-4,8,11,13,20H,6-7,9-10,12,28H2,1H3,(H,31,32)/t13-,20+/m0/s1
InChIKeyZKMMSSSVWOVMNA-RNODOKPDSA-N
XLogP2.76
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

(3S,4S)-8-[12-[2-(2,5-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 156524950
(3S,4S)-8-[12-[2-(3-fluoro-4-pyridinyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 156525256
(3S,4S)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155433848
(3S)-8-[12-[2-(2-chloro-6-fluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 156524961
(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 162728660
(3S,4S)-8-[8-(1H-indazol-5-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 154636569
(3S)-8-[12-[2-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 156525116
(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
CID 160868079
(3S,4S)-8-[8-(7-chloroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146466982
(3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 156525003
(3S,4S)-8-[8-(2,3-dichlorophenoxy)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146467089
(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
CID 155447901

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 156525185) is (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5c(F)ccc(F)c5F)c4c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is ZKMMSSSVWOVMNA-RNODOKPDSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-13-20(28)24(12-35-13)6-9-33(10-7-24)23-30-21-18(22-29-8-11-34(22)23)17(31-32-21)5-2-14-15(25)3-4-16(26)19(14)27/h3-4,8,11,13,20H,6-7,9-10,12,28H2,1H3,(H,31,32)/t13-,20+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 481.48 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[12-[2-(2,3,6-trifluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 156525185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).