(2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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

C30H19N5O2S — CID 40961787

About (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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

(2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 40961787) has the molecular formula C30H19N5O2S and a molecular weight of 513.58 g/mol. Its IUPAC name is (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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: (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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: 40961787
• Molecular Formula: C30H19N5O2S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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
• SMILES: c1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(CSc5nc6ccccc6o5)nc4c32)cc1
• InChI: InChI=1S/C30H19N5O2S/c1-2-9-19(10-3-1)25-21-15-14-18-8-4-5-11-20(18)27(21)37-29-26(25)28-33-24(34-35(28)17-31-29)16-38-30-32-22-12-6-7-13-23(22)36-30/h1-15,17,25H,16H2/t25-/m1/s1
• InChIKey: DKRCGUYDWYWVKO-RUZDIDTESA-N
• XLogP: 7.00
• TPSA: 78.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 40961787) is (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 c1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(CSc5nc6ccccc6o5)nc4c32)cc1.

What is the InChIKey of (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 DKRCGUYDWYWVKO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H19N5O2S/c1-2-9-19(10-3-1)25-21-15-14-18-8-4-5-11-20(18)27(21)37-29-26(25)28-33-24(34-35(28)17-31-29)16-38-30-32-22-12-6-7-13-23(22)36-30/h1-15,17,25H,16H2/t25-/m1/s1.

What are the key properties of (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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?

(2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 513.58 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-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 40961787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).