(10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one

C21H22N2O — CID 68525379

IUPAC(10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc3c2N1CCC3
InChIInChI=1S/C21H22N2O/c24-21-19-14-22(12-15-6-2-1-3-7-15)13-18(19)17-10-4-8-16-9-5-11-23(21)20(16)17/h1-4,6-8,10,18-19H,5,9,11-14H2/t18-,19+/m1/s1
InChIKeyKTJRHGOOVIRRRJ-MOPGFXCFSA-N
MW318.42 g/mol
LogP3.19
Rot. Bonds2

About (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one

(10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one (PubChem CID 68525379) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one.

Molecular Properties

Compound Name(10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
PubChem CID68525379
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc3c2N1CCC3
InChIInChI=1S/C21H22N2O/c24-21-19-14-22(12-15-6-2-1-3-7-15)13-18(19)17-10-4-8-16-9-5-11-23(21)20(16)17/h1-4,6-8,10,18-19H,5,9,11-14H2/t18-,19+/m1/s1
InChIKeyKTJRHGOOVIRRRJ-MOPGFXCFSA-N
XLogP3.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(10S,14S)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 68523887
(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride
CID 131724527
tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate
CID 131737695
(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 124803001
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
ethane;methane;8-methyl-10-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2,4,6,14(18),15-hexaen-9-one
CID 159906270
(3aR,9bR)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 11560014
(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69059901
(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
CID 98010274
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 66821476

Frequently Asked Questions

What is the IUPAC name of (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
The IUPAC name of (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one (CID 68525379) is (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one.
What is the SMILES notation for (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
The canonical SMILES for (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one is O=C1[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc3c2N1CCC3.
What is the InChIKey of (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
The InChIKey is KTJRHGOOVIRRRJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22N2O/c24-21-19-14-22(12-15-6-2-1-3-7-15)13-18(19)17-10-4-8-16-9-5-11-23(21)20(16)17/h1-4,6-8,10,18-19H,5,9,11-14H2/t18-,19+/m1/s1.
What are the key properties of (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one?
(10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one has a molecular weight of 318.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one is sourced from PubChem (CID 68525379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).