(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene

C12H20N4O — CID 167173589

IUPAC(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
SMILESCC(C)N1CCN2c3[nH]ncc3OCC[C@H]2C1
InChIInChI=1S/C12H20N4O/c1-9(2)15-4-5-16-10(8-15)3-6-17-11-7-13-14-12(11)16/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyPQZFXERHOKHCQM-JTQLQIEISA-N
MW236.32 g/mol
LogP1.09
Rot. Bonds1

About (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene

(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene (PubChem CID 167173589) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene.

Molecular Properties

Compound Name(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
PubChem CID167173589
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
SMILESCC(C)N1CCN2c3[nH]ncc3OCC[C@H]2C1
InChIInChI=1S/C12H20N4O/c1-9(2)15-4-5-16-10(8-15)3-6-17-11-7-13-14-12(11)16/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyPQZFXERHOKHCQM-JTQLQIEISA-N
XLogP1.09
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172736
12-propan-2-yl-3,7-dioxa-1,12-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
CID 167173610
(11S)-5-methoxy-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172640
5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173621
4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene
CID 167173886
(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172630
(8aS)-7-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131632865
5-morpholin-4-yl-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172716
1-(12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)ethanone
CID 167173596
2-methyl-7-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 146394625
(11S)-13-propan-2-yl-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173682
5-chloro-4-methoxy-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 167173229

Frequently Asked Questions

What is the IUPAC name of (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene?
The IUPAC name of (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene (CID 167173589) is (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene.
What is the SMILES notation for (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene?
The canonical SMILES for (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene is CC(C)N1CCN2c3[nH]ncc3OCC[C@H]2C1.
What is the InChIKey of (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene?
The InChIKey is PQZFXERHOKHCQM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O/c1-9(2)15-4-5-16-10(8-15)3-6-17-11-7-13-14-12(11)16/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene?
(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene has a molecular weight of 236.32 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene is sourced from PubChem (CID 167173589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).