[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone

C23H28N4O — CID 154808873

IUPAC[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C23H28N4O/c28-23(21-18-7-1-2-8-19(18)24-25-21)27-11-5-6-15-12-16-13-17(22(15)27)14-26-10-4-3-9-20(16)26/h1-2,7-8,12,16-17,20,22H,3-6,9-11,13-14H2,(H,24,25)/t16-,17+,20-,22-/m1/s1
InChIKeyPMCDLQQXWDTKRI-IMLKGASGSA-N
MW376.50 g/mol
LogP3.60
Rot. Bonds1

About [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone

[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone (PubChem CID 154808873) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
PubChem CID154808873
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C23H28N4O/c28-23(21-18-7-1-2-8-19(18)24-25-21)27-11-5-6-15-12-16-13-17(22(15)27)14-26-10-4-3-9-20(16)26/h1-2,7-8,12,16-17,20,22H,3-6,9-11,13-14H2,(H,24,25)/t16-,17+,20-,22-/m1/s1
InChIKeyPMCDLQQXWDTKRI-IMLKGASGSA-N
XLogP3.60
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 171152581
[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 124875804
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
(4-chloro-1H-indol-2-yl)-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 154808899
(4-chloro-1H-indol-2-yl)-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 122169639
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1H-indol-3-yl)butan-1-one
CID 171157163
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 154808901
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 154808981

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone (CID 154808873) is [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is PMCDLQQXWDTKRI-IMLKGASGSA-N. The full InChI is InChI=1S/C23H28N4O/c28-23(21-18-7-1-2-8-19(18)24-25-21)27-11-5-6-15-12-16-13-17(22(15)27)14-26-10-4-3-9-20(16)26/h1-2,7-8,12,16-17,20,22H,3-6,9-11,13-14H2,(H,24,25)/t16-,17+,20-,22-/m1/s1.
What are the key properties of [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone?
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 376.50 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 154808873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).