(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

C28H29FN6O2 — CID 156525116

IUPAC(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
SMILESC[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5cccc(OCC6CC6)c5F)c4c4nccn34)CC2)CO1
InChIInChI=1S/C28H29FN6O2/c1-18-15-28(17-37-18)9-12-34(13-10-28)27-31-25-23(26-30-11-14-35(26)27)21(32-33-25)8-7-20-3-2-4-22(24(20)29)36-16-19-5-6-19/h2-4,11,14,18-19H,5-6,9-10,12-13,15-17H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyHVHNRCKIMJEJRU-SFHVURJKSA-N
MW500.58 g/mol
LogP4.33
Rot. Bonds4

About (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

(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 (PubChem CID 156525116) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156525116
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name(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
SMILESC[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5cccc(OCC6CC6)c5F)c4c4nccn34)CC2)CO1
InChIInChI=1S/C28H29FN6O2/c1-18-15-28(17-37-18)9-12-34(13-10-28)27-31-25-23(26-30-11-14-35(26)27)21(32-33-25)8-7-20-3-2-4-22(24(20)29)36-16-19-5-6-19/h2-4,11,14,18-19H,5-6,9-10,12-13,15-17H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyHVHNRCKIMJEJRU-SFHVURJKSA-N
XLogP4.33
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5cccc(OCC6CC6)c5F)c4c4nccn34)CC2)CO1.
What is the InChIKey of (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?
The InChIKey is HVHNRCKIMJEJRU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-18-15-28(17-37-18)9-12-34(13-10-28)27-31-25-23(26-30-11-14-35(26)27)21(32-33-25)8-7-20-3-2-4-22(24(20)29)36-16-19-5-6-19/h2-4,11,14,18-19H,5-6,9-10,12-13,15-17H2,1H3,(H,32,33)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156525116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).