(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C28H25BrN4O3S2 — CID 98050518

IUPAC(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)[C@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(=O)c4ccc(Br)cc4)n32)CO1
InChIInChI=1S/C28H25BrN4O3S2/c1-16(2)22-12-20-23(14-36-22)38-26-24(20)25(35)32(13-17-6-4-3-5-7-17)27-30-31-28(33(26)27)37-15-21(34)18-8-10-19(29)11-9-18/h3-11,16,22H,12-15H2,1-2H3/t22-/m1/s1
InChIKeyQQBLIRYEYVFHKP-JOCHJYFZSA-N
MW609.57 g/mol
LogP5.99
Rot. Bonds7

About (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 98050518) has the molecular formula C28H25BrN4O3S2 and a molecular weight of 609.57 g/mol. Its IUPAC name is (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID98050518
Molecular FormulaC28H25BrN4O3S2
Molecular Weight609.57 g/mol
Exact Mass608.06
IUPAC Name(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)[C@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(=O)c4ccc(Br)cc4)n32)CO1
InChIInChI=1S/C28H25BrN4O3S2/c1-16(2)22-12-20-23(14-36-22)38-26-24(20)25(35)32(13-17-6-4-3-5-7-17)27-30-31-28(33(26)27)37-15-21(34)18-8-10-19(29)11-9-18/h3-11,16,22H,12-15H2,1-2H3/t22-/m1/s1
InChIKeyQQBLIRYEYVFHKP-JOCHJYFZSA-N
XLogP5.99
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 25418859
ethyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1393225
ethyl 2-[(7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3792125
(12R)-7-benzyl-3-methylsulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1386016
N-benzyl-2-[[(12S)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
CID 1402602
N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
CID 98050368
methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3640565
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4593169
(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
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-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 3705885
ethyl 2-[[(12R)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1394422
2-[[(12S)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-N-[(2S)-1-phenylpropan-2-yl]acetamide
CID 2196895

Frequently Asked Questions

What is the IUPAC name of (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 98050518) is (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CC(C)[C@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(=O)c4ccc(Br)cc4)n32)CO1.
What is the InChIKey of (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is QQBLIRYEYVFHKP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H25BrN4O3S2/c1-16(2)22-12-20-23(14-36-22)38-26-24(20)25(35)32(13-17-6-4-3-5-7-17)27-30-31-28(33(26)27)37-15-21(34)18-8-10-19(29)11-9-18/h3-11,16,22H,12-15H2,1-2H3/t22-/m1/s1.
What are the key properties of (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 609.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 98050518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).