(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene

C14H15N5O — CID 135837189

IUPAC(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
SMILESCC1=NO[C@]2(C)Nc3ncnn3C(c3ccccc3)[C@H]12
InChIInChI=1S/C14H15N5O/c1-9-11-12(10-6-4-3-5-7-10)19-13(15-8-16-19)17-14(11,2)20-18-9/h3-8,11-12H,1-2H3,(H,15,16,17)/t11-,12?,14-/m0/s1
InChIKeyPSWUECBRCBEJAZ-PSIKVXPXSA-N
MW269.31 g/mol
LogP2.03
Rot. Bonds1

About (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene

(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene (PubChem CID 135837189) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene.

Molecular Properties

Compound Name(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
PubChem CID135837189
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
SMILESCC1=NO[C@]2(C)Nc3ncnn3C(c3ccccc3)[C@H]12
InChIInChI=1S/C14H15N5O/c1-9-11-12(10-6-4-3-5-7-10)19-13(15-8-16-19)17-14(11,2)20-18-9/h3-8,11-12H,1-2H3,(H,15,16,17)/t11-,12?,14-/m0/s1
InChIKeyPSWUECBRCBEJAZ-PSIKVXPXSA-N
XLogP2.03
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
The IUPAC name of (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene (CID 135837189) is (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene.
What is the SMILES notation for (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
The canonical SMILES for (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene is CC1=NO[C@]2(C)Nc3ncnn3C(c3ccccc3)[C@H]12.
What is the InChIKey of (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
The InChIKey is PSWUECBRCBEJAZ-PSIKVXPXSA-N. The full InChI is InChI=1S/C14H15N5O/c1-9-11-12(10-6-4-3-5-7-10)19-13(15-8-16-19)17-14(11,2)20-18-9/h3-8,11-12H,1-2H3,(H,15,16,17)/t11-,12?,14-/m0/s1.
What are the key properties of (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene has a molecular weight of 269.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene is sourced from PubChem (CID 135837189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).