(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C26H21BrN4O2 — CID 40971422

IUPAC(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4Br)nc3c1[C@H]2c1ccccc1
InChIInChI=1S/C26H21BrN4O2/c1-26(2)12-18(32)21-19(13-26)33-25-22(20(21)15-8-4-3-5-9-15)24-29-23(30-31(24)14-28-25)16-10-6-7-11-17(16)27/h3-11,14,20H,12-13H2,1-2H3/t20-/m0/s1
InChIKeySPWALKNLFROGDQ-FQEVSTJZSA-N
MW501.38 g/mol
LogP5.72
Rot. Bonds2

About (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 40971422) has the molecular formula C26H21BrN4O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID40971422
Molecular FormulaC26H21BrN4O2
Molecular Weight501.38 g/mol
Exact Mass500.08
IUPAC Name(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4Br)nc3c1[C@H]2c1ccccc1
InChIInChI=1S/C26H21BrN4O2/c1-26(2)12-18(32)21-19(13-26)33-25-22(20(21)15-8-4-3-5-9-15)24-29-23(30-31(24)14-28-25)16-10-6-7-11-17(16)27/h3-11,14,20H,12-13H2,1-2H3/t20-/m0/s1
InChIKeySPWALKNLFROGDQ-FQEVSTJZSA-N
XLogP5.72
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 40971422) is (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4Br)nc3c1[C@H]2c1ccccc1.
What is the InChIKey of (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is SPWALKNLFROGDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21BrN4O2/c1-26(2)12-18(32)21-19(13-26)33-25-22(20(21)15-8-4-3-5-9-15)24-29-23(30-31(24)14-28-25)16-10-6-7-11-17(16)27/h3-11,14,20H,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 501.38 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 40971422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).