(6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one

C21H22N2O — CID 10980080

IUPAC(6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one
SMILESO=C1CC[C@H]2[C@H]3CCN(Cc4ccccc4)[C@H]3c3ccccc3N12
InChIInChI=1S/C21H22N2O/c24-20-11-10-19-17-12-13-22(14-15-6-2-1-3-7-15)21(17)16-8-4-5-9-18(16)23(19)20/h1-9,17,19,21H,10-14H2/t17-,19+,21+/m1/s1
InChIKeyMEKIJMPXBVGLSO-LMNJBCLMSA-N
MW318.42 g/mol
LogP3.76
Rot. Bonds2

About (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one

(6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one (PubChem CID 10980080) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one.

Molecular Properties

Compound Name(6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one
PubChem CID10980080
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one
SMILESO=C1CC[C@H]2[C@H]3CCN(Cc4ccccc4)[C@H]3c3ccccc3N12
InChIInChI=1S/C21H22N2O/c24-20-11-10-19-17-12-13-22(14-15-6-2-1-3-7-15)21(17)16-8-4-5-9-18(16)23(19)20/h1-9,17,19,21H,10-14H2/t17-,19+,21+/m1/s1
InChIKeyMEKIJMPXBVGLSO-LMNJBCLMSA-N
XLogP3.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one with MolForge

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Related Compounds

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CID 10687182
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CID 84819083
3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one?
The IUPAC name of (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one (CID 10980080) is (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one.
What is the SMILES notation for (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one?
The canonical SMILES for (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one is O=C1CC[C@H]2[C@H]3CCN(Cc4ccccc4)[C@H]3c3ccccc3N12.
What is the InChIKey of (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one?
The InChIKey is MEKIJMPXBVGLSO-LMNJBCLMSA-N. The full InChI is InChI=1S/C21H22N2O/c24-20-11-10-19-17-12-13-22(14-15-6-2-1-3-7-15)21(17)16-8-4-5-9-18(16)23(19)20/h1-9,17,19,21H,10-14H2/t17-,19+,21+/m1/s1.
What are the key properties of (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one?
(6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one has a molecular weight of 318.42 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one is sourced from PubChem (CID 10980080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).