1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone

C17H17NO — CID 122549277

IUPAC1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone
SMILESCC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2CC1
InChIInChI=1S/C17H17NO/c1-10(19)11-5-6-12-7-13-9-18-16-4-2-3-14(17(13)16)15(12)8-11/h2-4,8-9,11-12,18H,5-7H2,1H3/t11-,12+/m0/s1
InChIKeyOLUKEGQONZXNBN-NWDGAFQWSA-N
MW251.33 g/mol
LogP3.72
Rot. Bonds1

About 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone

1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone (PubChem CID 122549277) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone
PubChem CID122549277
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone
SMILESCC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2CC1
InChIInChI=1S/C17H17NO/c1-10(19)11-5-6-12-7-13-9-18-16-4-2-3-14(17(13)16)15(12)8-11/h2-4,8-9,11-12,18H,5-7H2,1H3/t11-,12+/m0/s1
InChIKeyOLUKEGQONZXNBN-NWDGAFQWSA-N
XLogP3.72
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone?
The IUPAC name of 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone (CID 122549277) is 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone?
The canonical SMILES for 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone is CC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2CC1.
What is the InChIKey of 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone?
The InChIKey is OLUKEGQONZXNBN-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H17NO/c1-10(19)11-5-6-12-7-13-9-18-16-4-2-3-14(17(13)16)15(12)8-11/h2-4,8-9,11-12,18H,5-7H2,1H3/t11-,12+/m0/s1.
What are the key properties of 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone?
1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,7R)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]ethanone is sourced from PubChem (CID 122549277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).