(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

C24H22ClFN6O — CID 156524961

IUPAC(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
SMILESC[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5c(F)cccc5Cl)c4c4nccn34)CC2)CO1
InChIInChI=1S/C24H22ClFN6O/c1-15-13-24(14-33-15)7-10-31(11-8-24)23-28-21-20(22-27-9-12-32(22)23)19(29-30-21)6-5-16-17(25)3-2-4-18(16)26/h2-4,9,12,15H,7-8,10-11,13-14H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyFRSYCUIXXKWEAS-HNNXBMFYSA-N
MW464.93 g/mol
LogP4.19
Rot. Bonds1

About (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

(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 (PubChem CID 156524961) has the molecular formula C24H22ClFN6O and a molecular weight of 464.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156524961
Molecular FormulaC24H22ClFN6O
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC Name(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
SMILESC[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5c(F)cccc5Cl)c4c4nccn34)CC2)CO1
InChIInChI=1S/C24H22ClFN6O/c1-15-13-24(14-33-15)7-10-31(11-8-24)23-28-21-20(22-27-9-12-32(22)23)19(29-30-21)6-5-16-17(25)3-2-4-18(16)26/h2-4,9,12,15H,7-8,10-11,13-14H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyFRSYCUIXXKWEAS-HNNXBMFYSA-N
XLogP4.19
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 156524937
(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 139427196
(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-[8-(2-chloro-3-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 155447996
(3S)-3-methyl-8-(8-thieno[3,2-b]pyridin-7-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decane
CID 146482664
(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
9-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylspiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]
CID 166990272
4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
CID 146482854

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5c(F)cccc5Cl)c4c4nccn34)CC2)CO1.
What is the InChIKey of (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?
The InChIKey is FRSYCUIXXKWEAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-15-13-24(14-33-15)7-10-31(11-8-24)23-28-21-20(22-27-9-12-32(22)23)19(29-30-21)6-5-16-17(25)3-2-4-18(16)26/h2-4,9,12,15H,7-8,10-11,13-14H2,1H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.93 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156524961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).