(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C29H20N4O — CID 40954978

IUPAC(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C29H20N4O/c1-3-9-19(10-4-1)17-24-31-28-27-25(21-12-5-2-6-13-21)26-22-14-8-7-11-20(22)15-16-23(26)34-29(27)30-18-33(28)32-24/h1-16,18,25H,17H2/t25-/m0/s1
InChIKeyQKVDZQDWUHEVIS-VWLOTQADSA-N
MW440.51 g/mol
LogP6.15
Rot. Bonds3

About (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 40954978) has the molecular formula C29H20N4O and a molecular weight of 440.51 g/mol. Its IUPAC name is (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID40954978
Molecular FormulaC29H20N4O
Molecular Weight440.51 g/mol
Exact Mass440.16
IUPAC Name(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESc1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C29H20N4O/c1-3-9-19(10-4-1)17-24-31-28-27-25(21-12-5-2-6-13-21)26-22-14-8-7-11-20(22)15-16-23(26)34-29(27)30-18-33(28)32-24/h1-16,18,25H,17H2/t25-/m0/s1
InChIKeyQKVDZQDWUHEVIS-VWLOTQADSA-N
XLogP6.15
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]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-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 40954978) is (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is c1ccc(Cc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)cc1.
What is the InChIKey of (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is QKVDZQDWUHEVIS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H20N4O/c1-3-9-19(10-4-1)17-24-31-28-27-25(21-12-5-2-6-13-21)26-22-14-8-7-11-20(22)15-16-23(26)34-29(27)30-18-33(28)32-24/h1-16,18,25H,17H2/t25-/m0/s1.
What are the key properties of (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 440.51 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 40954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).