2-[(2S)-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-nonaen-6-yl]phenol

C28H18N4O2 — CID 136755642

IUPAC2-[(2S)-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-nonaen-6-yl]phenol
SMILESOc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1
InChIInChI=1S/C28H18N4O2/c33-22-13-7-6-12-20(22)26-30-27-24-23(18-9-2-1-3-10-18)21-15-14-17-8-4-5-11-19(17)25(21)34-28(24)29-16-32(27)31-26/h1-16,23,33H/t23-/m0/s1
InChIKeyILIQKOIBOWSXGS-QHCPKHFHSA-N
MW442.48 g/mol
LogP5.94
Rot. Bonds2

About 2-[(2S)-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-nonaen-6-yl]phenol

2-[(2S)-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-nonaen-6-yl]phenol (PubChem CID 136755642) has the molecular formula C28H18N4O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[(2S)-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-nonaen-6-yl]phenol.

Molecular Properties

Compound Name2-[(2S)-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-nonaen-6-yl]phenol
PubChem CID136755642
Molecular FormulaC28H18N4O2
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC Name2-[(2S)-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-nonaen-6-yl]phenol
SMILESOc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1
InChIInChI=1S/C28H18N4O2/c33-22-13-7-6-12-20(22)26-30-27-24-23(18-9-2-1-3-10-18)21-15-14-17-8-4-5-11-19(17)25(21)34-28(24)29-16-32(27)31-26/h1-16,23,33H/t23-/m0/s1
InChIKeyILIQKOIBOWSXGS-QHCPKHFHSA-N
XLogP5.94
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-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-nonaen-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-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-nonaen-6-yl]phenol?
The IUPAC name of 2-[(2S)-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-nonaen-6-yl]phenol (CID 136755642) is 2-[(2S)-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-nonaen-6-yl]phenol.
What is the SMILES notation for 2-[(2S)-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-nonaen-6-yl]phenol?
The canonical SMILES for 2-[(2S)-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-nonaen-6-yl]phenol is Oc1ccccc1-c1nc2c3c(ncn2n1)Oc1c(ccc2ccccc12)[C@@H]3c1ccccc1.
What is the InChIKey of 2-[(2S)-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-nonaen-6-yl]phenol?
The InChIKey is ILIQKOIBOWSXGS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H18N4O2/c33-22-13-7-6-12-20(22)26-30-27-24-23(18-9-2-1-3-10-18)21-15-14-17-8-4-5-11-19(17)25(21)34-28(24)29-16-32(27)31-26/h1-16,23,33H/t23-/m0/s1.
What are the key properties of 2-[(2S)-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-nonaen-6-yl]phenol?
2-[(2S)-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-nonaen-6-yl]phenol has a molecular weight of 442.48 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-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-nonaen-6-yl]phenol is sourced from PubChem (CID 136755642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).