(12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C27H25BrN2O3S2 — CID 2068905

About (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

(12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2068905) has the molecular formula C27H25BrN2O3S2 and a molecular weight of 569.55 g/mol. Its IUPAC name is (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 2068905
• Molecular Formula: C27H25BrN2O3S2
• Molecular Weight: 569.55 g/mol
• Exact Mass: 568.05
• IUPAC Name: (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3
• InChI: InChI=1S/C27H25BrN2O3S2/c1-15(2)22-12-19-23(13-33-22)35-25-24(19)26(32)30(20-7-5-4-6-16(20)3)27(29-25)34-14-21(31)17-8-10-18(28)11-9-17/h4-11,15,22H,12-14H2,1-3H3/t22-/m1/s1
• InChIKey: QAOXEBQKYGUFIB-JOCHJYFZSA-N
• XLogP: 6.59
• TPSA: 61.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2068905) is (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3.

What is the InChIKey of (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is QAOXEBQKYGUFIB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25BrN2O3S2/c1-15(2)22-12-19-23(13-33-22)35-25-24(19)26(32)30(20-7-5-4-6-16(20)3)27(29-25)34-14-21(31)17-8-10-18(28)11-9-17/h4-11,15,22H,12-14H2,1-3H3/t22-/m1/s1.

What are the key properties of (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

(12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 569.55 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2068905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).