(2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile

C18H17BrN4O — CID 57384916

IUPAC(2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@@H]12
InChIInChI=1S/C18H17BrN4O/c1-17(2)13-5-4-10-8-21-16-12(19)9-22-23(16)14(10)18(13,3)6-11(7-20)15(17)24/h6,8-9,13H,4-5H2,1-3H3/t13-,18-/m0/s1
InChIKeyDAPGMCNRPGEUQG-UGSOOPFHSA-N
MW385.27 g/mol
LogP3.37
Rot. Bonds

About (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile

(2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile (PubChem CID 57384916) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile.

Molecular Properties

Compound Name(2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
PubChem CID57384916
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name(2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@@H]12
InChIInChI=1S/C18H17BrN4O/c1-17(2)13-5-4-10-8-21-16-12(19)9-22-23(16)14(10)18(13,3)6-11(7-20)15(17)24/h6,8-9,13H,4-5H2,1-3H3/t13-,18-/m0/s1
InChIKeyDAPGMCNRPGEUQG-UGSOOPFHSA-N
XLogP3.37
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile with MolForge

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Related Compounds

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CID 67990335
(2S,7R)-2,6,6-trimethyl-5-oxo-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
CID 67990345
(2S,7R)-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile
CID 67990346
(2S,7R)-15-bromo-2,6,6-trimethyl-5-oxo-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaene-4-carbonitrile
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CID 68174114
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CID 68174116
(2S,7R)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one
CID 68174122
(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one
CID 68174128
(2S,7R)-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene-4-carbonitrile
CID 68178684
(2S,7R)-2,6,6-trimethyl-5-oxo-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-4-carbonitrile
CID 68179341

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
The IUPAC name of (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile (CID 57384916) is (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile.
What is the SMILES notation for (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
The canonical SMILES for (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@@H]12.
What is the InChIKey of (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
The InChIKey is DAPGMCNRPGEUQG-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-17(2)13-5-4-10-8-21-16-12(19)9-22-23(16)14(10)18(13,3)6-11(7-20)15(17)24/h6,8-9,13H,4-5H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile?
(2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile has a molecular weight of 385.27 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-14-bromo-2,6,6-trimethyl-5-oxo-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaene-4-carbonitrile is sourced from PubChem (CID 57384916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).