(2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C28H17ClN4O — CID 40929076

IUPAC(2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESClc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C28H17ClN4O/c29-20-13-10-19(11-14-20)26-31-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)34-28(24)30-16-33(27)32-26/h1-16,23H/t23-/m0/s1
InChIKeyCHGJJBHVCMUZNW-QHCPKHFHSA-N
MW460.92 g/mol
LogP6.88
Rot. Bonds2

About (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

(2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 40929076) has the molecular formula C28H17ClN4O and a molecular weight of 460.92 g/mol. Its IUPAC name is (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name(2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID40929076
Molecular FormulaC28H17ClN4O
Molecular Weight460.92 g/mol
Exact Mass460.11
IUPAC Name(2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESClc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C28H17ClN4O/c29-20-13-10-19(11-14-20)26-31-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)34-28(24)30-16-33(27)32-26/h1-16,23H/t23-/m0/s1
InChIKeyCHGJJBHVCMUZNW-QHCPKHFHSA-N
XLogP6.88
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 40929076) is (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is Clc1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)[C@@H]4c2ccccc2)cc1.
What is the InChIKey of (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is CHGJJBHVCMUZNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H17ClN4O/c29-20-13-10-19(11-14-20)26-31-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)34-28(24)30-16-33(27)32-26/h1-16,23H/t23-/m0/s1.
What are the key properties of (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
(2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 460.92 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 40929076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).