(1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol

C20H18N2O2 — CID 67110656

IUPAC(1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
SMILESO[C@H]1C(c2ccco2)=C2c3ccc4[nH]ncc4c3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C20H18N2O2/c23-19-11-5-6-20(8-11)9-13-12(3-4-15-14(13)10-21-22-15)18(20)17(19)16-2-1-7-24-16/h1-4,7,10-11,19,23H,5-6,8-9H2,(H,21,22)/t11-,19-,20+/m1/s1
InChIKeyJYXRAKKBVPDTFM-LAOHPYGUSA-N
MW318.38 g/mol
LogP3.78
Rot. Bonds1

About (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol

(1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol (PubChem CID 67110656) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol.

Molecular Properties

Compound Name(1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
PubChem CID67110656
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
SMILESO[C@H]1C(c2ccco2)=C2c3ccc4[nH]ncc4c3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C20H18N2O2/c23-19-11-5-6-20(8-11)9-13-12(3-4-15-14(13)10-21-22-15)18(20)17(19)16-2-1-7-24-16/h1-4,7,10-11,19,23H,5-6,8-9H2,(H,21,22)/t11-,19-,20+/m1/s1
InChIKeyJYXRAKKBVPDTFM-LAOHPYGUSA-N
XLogP3.78
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
The IUPAC name of (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol (CID 67110656) is (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol.
What is the SMILES notation for (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
The canonical SMILES for (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol is O[C@H]1C(c2ccco2)=C2c3ccc4[nH]ncc4c3C[C@@]23CC[C@@H]1C3.
What is the InChIKey of (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
The InChIKey is JYXRAKKBVPDTFM-LAOHPYGUSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-19-11-5-6-20(8-11)9-13-12(3-4-15-14(13)10-21-22-15)18(20)17(19)16-2-1-7-24-16/h1-4,7,10-11,19,23H,5-6,8-9H2,(H,21,22)/t11-,19-,20+/m1/s1.
What are the key properties of (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol?
(1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol has a molecular weight of 318.38 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,15R)-13-(furan-2-yl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol is sourced from PubChem (CID 67110656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).