(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C15H20N4O2 — CID 118781055

IUPAC(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1coc(CCCN2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1
InChIInChI=1S/C15H20N4O2/c1(3-13-4-2-8-20-13)6-18-7-5-15-14(10-18)19-12(11-21-15)9-16-17-19/h2,4,8-9,14-15H,1,3,5-7,10-11H2/t14-,15-/m0/s1
InChIKeyRMZNYHRRLMBWON-GJZGRUSLSA-N
MW288.35 g/mol
LogP1.65
Rot. Bonds4

About (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118781055) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118781055
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1coc(CCCN2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1
InChIInChI=1S/C15H20N4O2/c1(3-13-4-2-8-20-13)6-18-7-5-15-14(10-18)19-12(11-21-15)9-16-17-19/h2,4,8-9,14-15H,1,3,5-7,10-11H2/t14-,15-/m0/s1
InChIKeyRMZNYHRRLMBWON-GJZGRUSLSA-N
XLogP1.65
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Related Compounds

(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118770132
(1S,9R)-12-[(4-chloro-3-pyridinyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761249
(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118780988
N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide
CID 118794381
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
CID 118783903
12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156609539
3-(2-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118766222
1-[3-(furan-2-yl)propyl]piperidine
CID 162740839
3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile
CID 118773276
(1S,9S)-11-[(3,4-dimethoxy-2-pyridinyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761359
2-[3-[(3S)-1-[3-(furan-2-yl)propyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126431614
2-[3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]piperidin-1-yl]acetamide
CID 131919759

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118781055) is (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is c1coc(CCCN2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1.
What is the InChIKey of (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is RMZNYHRRLMBWON-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20N4O2/c1(3-13-4-2-8-20-13)6-18-7-5-15-14(10-18)19-12(11-21-15)9-16-17-19/h2,4,8-9,14-15H,1,3,5-7,10-11H2/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 288.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118781055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).