(1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene

C17H17ClN2O — CID 67110676

IUPAC(1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene
SMILESCO[C@H]1C(Cl)=C2c3ccc4[nH]ncc4c3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C17H17ClN2O/c1-21-16-9-4-5-17(6-9)7-11-10(14(17)15(16)18)2-3-13-12(11)8-19-20-13/h2-3,8-9,16H,4-7H2,1H3,(H,19,20)/t9-,16-,17+/m1/s1
InChIKeyNTRJJCJRYGLNBT-TVNTUTRRSA-N
MW300.79 g/mol
LogP3.88
Rot. Bonds1

About (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene

(1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene (PubChem CID 67110676) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene.

Molecular Properties

Compound Name(1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene
PubChem CID67110676
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene
SMILESCO[C@H]1C(Cl)=C2c3ccc4[nH]ncc4c3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C17H17ClN2O/c1-21-16-9-4-5-17(6-9)7-11-10(14(17)15(16)18)2-3-13-12(11)8-19-20-13/h2-3,8-9,16H,4-7H2,1H3,(H,19,20)/t9-,16-,17+/m1/s1
InChIKeyNTRJJCJRYGLNBT-TVNTUTRRSA-N
XLogP3.88
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene?
The IUPAC name of (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene (CID 67110676) is (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene.
What is the SMILES notation for (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene?
The canonical SMILES for (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene is CO[C@H]1C(Cl)=C2c3ccc4[nH]ncc4c3C[C@@]23CC[C@@H]1C3.
What is the InChIKey of (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene?
The InChIKey is NTRJJCJRYGLNBT-TVNTUTRRSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-21-16-9-4-5-17(6-9)7-11-10(14(17)15(16)18)2-3-13-12(11)8-19-20-13/h2-3,8-9,16H,4-7H2,1H3,(H,19,20)/t9-,16-,17+/m1/s1.
What are the key properties of (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene?
(1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene has a molecular weight of 300.79 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,15R)-13-chloro-14-methoxy-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaene is sourced from PubChem (CID 67110676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).