(2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one

C25H18N2O — CID 1214706

IUPAC(2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one
SMILESCc1ccc2nc3n(c2c1)C(=O)[C@@H]1C2c4ccccc4C(c4ccccc42)[C@@H]31
InChIInChI=1S/C25H18N2O/c1-13-10-11-18-19(12-13)27-24(26-18)22-20-14-6-2-4-8-16(14)21(23(22)25(27)28)17-9-5-3-7-15(17)20/h2-12,20-23H,1H3/t20?,21?,22-,23-/m1/s1
InChIKeyAEVLAQMBVRXWGD-BWWMBTDCSA-N
MW362.43 g/mol
LogP4.99
Rot. Bonds

About (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one

(2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one (PubChem CID 1214706) has the molecular formula C25H18N2O and a molecular weight of 362.43 g/mol. Its IUPAC name is (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one.

Molecular Properties

Compound Name(2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one
PubChem CID1214706
Molecular FormulaC25H18N2O
Molecular Weight362.43 g/mol
Exact Mass362.14
IUPAC Name(2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one
SMILESCc1ccc2nc3n(c2c1)C(=O)[C@@H]1C2c4ccccc4C(c4ccccc42)[C@@H]31
InChIInChI=1S/C25H18N2O/c1-13-10-11-18-19(12-13)27-24(26-18)22-20-14-6-2-4-8-16(14)21(23(22)25(27)28)17-9-5-3-7-15(17)20/h2-12,20-23H,1H3/t20?,21?,22-,23-/m1/s1
InChIKeyAEVLAQMBVRXWGD-BWWMBTDCSA-N
XLogP4.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one with MolForge

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Related Compounds

(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
2-cyclopropyl-6-methyl-1-(2-methylphenyl)benzimidazole
CID 134835912
1,2,3,4-tetrachloro-8-methylisoindolo[2,3-a]benzimidazol-11-one
CID 15404251
(15S,19S)-17-(3,5-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1329558
17-(2,4-dimethylphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675597
1-hydroxy-2,6-dimethylbenzimidazole
CID 45077894
(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163148165
(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 830957
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675618
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
4-(2-amino-6-methylbenzimidazol-1-yl)phenol
CID 84799602

Frequently Asked Questions

What is the IUPAC name of (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one?
The IUPAC name of (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one (CID 1214706) is (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one.
What is the SMILES notation for (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one?
The canonical SMILES for (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one is Cc1ccc2nc3n(c2c1)C(=O)[C@@H]1C2c4ccccc4C(c4ccccc42)[C@@H]31.
What is the InChIKey of (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one?
The InChIKey is AEVLAQMBVRXWGD-BWWMBTDCSA-N. The full InChI is InChI=1S/C25H18N2O/c1-13-10-11-18-19(12-13)27-24(26-18)22-20-14-6-2-4-8-16(14)21(23(22)25(27)28)17-9-5-3-7-15(17)20/h2-12,20-23H,1H3/t20?,21?,22-,23-/m1/s1.
What are the key properties of (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one?
(2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one has a molecular weight of 362.43 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,13R)-8-methyl-4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5(10),6,8,15,17,19,21,23,25-decaen-12-one is sourced from PubChem (CID 1214706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).