[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone

C21H25Cl2N3O — CID 171157041

IUPAC[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
SMILESO=C(c1ccc(Cl)nc1Cl)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C21H25Cl2N3O/c22-18-7-6-16(20(23)24-18)21(27)26-9-3-4-13-10-14-11-15(19(13)26)12-25-8-2-1-5-17(14)25/h6-7,10,14-15,17,19H,1-5,8-9,11-12H2/t14?,15?,17-,19-/m1/s1
InChIKeyJRJMZGVDWPHJIW-IUSFWMAGSA-N
MW406.36 g/mol
LogP4.42
Rot. Bonds1

About [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone

[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone (PubChem CID 171157041) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
PubChem CID171157041
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
SMILESO=C(c1ccc(Cl)nc1Cl)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C21H25Cl2N3O/c22-18-7-6-16(20(23)24-18)21(27)26-9-3-4-13-10-14-11-15(19(13)26)12-25-8-2-1-5-17(14)25/h6-7,10,14-15,17,19H,1-5,8-9,11-12H2/t14?,15?,17-,19-/m1/s1
InChIKeyJRJMZGVDWPHJIW-IUSFWMAGSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[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
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
7-chloro-3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1H-quinolin-4-one
CID 163090576
[(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
(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
(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
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone?
The IUPAC name of [(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) is [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone?
The canonical SMILES for [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone is O=C(c1ccc(Cl)nc1Cl)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone?
The InChIKey is JRJMZGVDWPHJIW-IUSFWMAGSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c22-18-7-6-16(20(23)24-18)21(27)26-9-3-4-13-10-14-11-15(19(13)26)12-25-8-2-1-5-17(14)25/h6-7,10,14-15,17,19H,1-5,8-9,11-12H2/t14?,15?,17-,19-/m1/s1.
What are the key properties of [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone?
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone has a molecular weight of 406.36 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone is sourced from PubChem (CID 171157041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).