(4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]

C14H17ClN4O — CID 121320331

IUPAC(4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]
SMILESClC1=CNN2C(=C1)N=C1O[C@@]3(CC4CCC3CC4)CN12
InChIInChI=1S/C14H17ClN4O/c15-11-5-12-17-13-18(19(12)16-7-11)8-14(20-13)6-9-1-3-10(14)4-2-9/h5,7,9-10,16H,1-4,6,8H2/t9?,10?,14-/m0/s1
InChIKeyMWYDESCHZYHDOK-FDZGAKKTSA-N
MW292.77 g/mol
LogP2.29
Rot. Bonds

About (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]

(4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane] (PubChem CID 121320331) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane].

Molecular Properties

Compound Name(4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]
PubChem CID121320331
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name(4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]
SMILESClC1=CNN2C(=C1)N=C1O[C@@]3(CC4CCC3CC4)CN12
InChIInChI=1S/C14H17ClN4O/c15-11-5-12-17-13-18(19(12)16-7-11)8-14(20-13)6-9-1-3-10(14)4-2-9/h5,7,9-10,16H,1-4,6,8H2/t9?,10?,14-/m0/s1
InChIKeyMWYDESCHZYHDOK-FDZGAKKTSA-N
XLogP2.29
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]?
The IUPAC name of (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane] (CID 121320331) is (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane].
What is the SMILES notation for (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]?
The canonical SMILES for (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane] is ClC1=CNN2C(=C1)N=C1O[C@@]3(CC4CCC3CC4)CN12.
What is the InChIKey of (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]?
The InChIKey is MWYDESCHZYHDOK-FDZGAKKTSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-11-5-12-17-13-18(19(12)16-7-11)8-14(20-13)6-9-1-3-10(14)4-2-9/h5,7,9-10,16H,1-4,6,8H2/t9?,10?,14-/m0/s1.
What are the key properties of (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane]?
(4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane] has a molecular weight of 292.77 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-10-chlorospiro[5-oxa-1,2,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-6,8,10-triene-4,2'-bicyclo[2.2.2]octane] is sourced from PubChem (CID 121320331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).