cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone

C17H14N4O — CID 45486833

IUPACcyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone
SMILESO=C(c1ncn2c1Cn1nccc1-c1ccccc1-2)C1CC1
InChIInChI=1S/C17H14N4O/c22-17(11-5-6-11)16-15-9-21-14(7-8-19-21)12-3-1-2-4-13(12)20(15)10-18-16/h1-4,7-8,10-11H,5-6,9H2
InChIKeyBQWZDXNKDYRCJK-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.69
Rot. Bonds2

About cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone

cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone (PubChem CID 45486833) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone.

Molecular Properties

Compound Namecyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone
PubChem CID45486833
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Namecyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone
SMILESO=C(c1ncn2c1Cn1nccc1-c1ccccc1-2)C1CC1
InChIInChI=1S/C17H14N4O/c22-17(11-5-6-11)16-15-9-21-14(7-8-19-21)12-3-1-2-4-13(12)20(15)10-18-16/h1-4,7-8,10-11H,5-6,9H2
InChIKeyBQWZDXNKDYRCJK-UHFFFAOYSA-N
XLogP2.69
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(15-Chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one
CID 11529732
5-Methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
CID 45486831
1-(15-Bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one
CID 45486889
1'-[(1-ethyl-1{H}-pyrazol-3-yl)carbonyl]-5,6-dihydrospiro[imidazo[1,2-{a}][1,4]benzodiazepine-4,4'-piperidine]
CID 91905759
(2,5-Dimethylpyrazol-3-yl)-(9-phenyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl)methanone
CID 124049550
1'-[(1-ethyl-1{H}-pyrazol-3-yl)carbonyl]-5-isobutyl-5,6-dihydrospiro[imidazo[1,2-{a}][1,4]benzodiazepine-4,4'-piperidine]
CID 91915590
2-[2-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 72867617
1'-[(1-Ethyl-1H-pyrazol-5-YL)carbonyl]-5-methyl-5,6-dihydrospiro[imidazo[1,2-A][1,4]benzodiazepine-4,4'-piperidine]
CID 91905782
[9-ethyl-6,7-dihydro-5H-imidazo[1,2-a][1,4]diazepin-8(9H)-yl](1-methyl-1H-indazol-3-yl)methanone
CID 124049422
(2-Ethylpyrazol-3-yl)-(9-phenyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl)methanone
CID 124049536
[9-phenyl-6,7-dihydro-5H-imidazo[1,2-a][1,4]diazepin-8(9H)-yl](1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 124049538
(1-Ethyl-5-methylpyrazol-4-yl)-(9-phenyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl)methanone
CID 124049540

Frequently Asked Questions

What is the IUPAC name of cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone?
The IUPAC name of cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone (CID 45486833) is cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone.
What is the SMILES notation for cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone?
The canonical SMILES for cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone is O=C(c1ncn2c1Cn1nccc1-c1ccccc1-2)C1CC1.
What is the InChIKey of cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone?
The InChIKey is BQWZDXNKDYRCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c22-17(11-5-6-11)16-15-9-21-14(7-8-19-21)12-3-1-2-4-13(12)20(15)10-18-16/h1-4,7-8,10-11H,5-6,9H2.
What are the key properties of cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone?
cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone has a molecular weight of 290.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl(2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl)methanone is sourced from PubChem (CID 45486833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).