(1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one

C15H13NO — CID 10704313

IUPAC(1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one
SMILESO=C1NC=C[C@@H]2[C@@H]3C=Cc4ccccc4[C@@H]3[C@H]12
InChIInChI=1S/C15H13NO/c17-15-14-12(7-8-16-15)11-6-5-9-3-1-2-4-10(9)13(11)14/h1-8,11-14H,(H,16,17)/t11-,12+,13-,14+/m0/s1
InChIKeyPSTKBLDSINWFOK-RFQIPJPRSA-N
MW223.28 g/mol
LogP2.30
Rot. Bonds

About (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one

(1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one (PubChem CID 10704313) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one.

Molecular Properties

Compound Name(1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one
PubChem CID10704313
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Name(1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one
SMILESO=C1NC=C[C@@H]2[C@@H]3C=Cc4ccccc4[C@@H]3[C@H]12
InChIInChI=1S/C15H13NO/c17-15-14-12(7-8-16-15)11-6-5-9-3-1-2-4-10(9)13(11)14/h1-8,11-14H,(H,16,17)/t11-,12+,13-,14+/m0/s1
InChIKeyPSTKBLDSINWFOK-RFQIPJPRSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one?
The IUPAC name of (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one (CID 10704313) is (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one.
What is the SMILES notation for (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one?
The canonical SMILES for (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one is O=C1NC=C[C@@H]2[C@@H]3C=Cc4ccccc4[C@@H]3[C@H]12.
What is the InChIKey of (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one?
The InChIKey is PSTKBLDSINWFOK-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H13NO/c17-15-14-12(7-8-16-15)11-6-5-9-3-1-2-4-10(9)13(11)14/h1-8,11-14H,(H,16,17)/t11-,12+,13-,14+/m0/s1.
What are the key properties of (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one?
(1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one has a molecular weight of 223.28 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11S,16R)-14-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,12-pentaen-15-one is sourced from PubChem (CID 10704313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).