(16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene

C22H15ClN6O — CID 51570910

IUPAC(16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2
InChIInChI=1S/C22H15ClN6O/c1-12-16-17(13-7-3-2-4-8-13)18-20-25-19(14-9-5-6-10-15(14)23)28-29(20)11-24-21(18)30-22(16)27-26-12/h2-11,17H,1H3,(H,26,27)/t17-/m1/s1
InChIKeyJFMYGKRTCNBCQT-QGZVFWFLSA-N
MW414.86 g/mol
LogP4.76
Rot. Bonds2

About (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene

(16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene (PubChem CID 51570910) has the molecular formula C22H15ClN6O and a molecular weight of 414.86 g/mol. Its IUPAC name is (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene.

Molecular Properties

Compound Name(16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene
PubChem CID51570910
Molecular FormulaC22H15ClN6O
Molecular Weight414.86 g/mol
Exact Mass414.10
IUPAC Name(16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2
InChIInChI=1S/C22H15ClN6O/c1-12-16-17(13-7-3-2-4-8-13)18-20-25-19(14-9-5-6-10-15(14)23)28-29(20)11-24-21(18)30-22(16)27-26-12/h2-11,17H,1H3,(H,26,27)/t17-/m1/s1
InChIKeyJFMYGKRTCNBCQT-QGZVFWFLSA-N
XLogP4.76
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?
The IUPAC name of (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene (CID 51570910) is (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene.
What is the SMILES notation for (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?
The canonical SMILES for (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene is Cc1[nH]nc2c1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2.
What is the InChIKey of (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?
The InChIKey is JFMYGKRTCNBCQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H15ClN6O/c1-12-16-17(13-7-3-2-4-8-13)18-20-25-19(14-9-5-6-10-15(14)23)28-29(20)11-24-21(18)30-22(16)27-26-12/h2-11,17H,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?
(16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene has a molecular weight of 414.86 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-4-(2-chlorophenyl)-14-methyl-16-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene is sourced from PubChem (CID 51570910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).