(2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol

C25H22BrClN2O4 — CID 129180083

IUPAC(2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@@H]3CN(C)c4cccc(c4)[C@H]3[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H22BrClN2O4/c1-29-12-17-20(13-4-3-5-16(29)10-13)25(14-6-8-15(26)9-7-14)24(31,22(17)30)21-18(33-25)11-19(27)28-23(21)32-2/h3-11,17,20,22,30-31H,12H2,1-2H3/t17-,20-,22-,24+,25+/m1/s1
InChIKeyOGSQZNBTRIIDAZ-UUZKZGARSA-N
MW529.82 g/mol
LogP4.21
Rot. Bonds2

About (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol

(2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol (PubChem CID 129180083) has the molecular formula C25H22BrClN2O4 and a molecular weight of 529.82 g/mol. Its IUPAC name is (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol.

Molecular Properties

Compound Name(2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol
PubChem CID129180083
Molecular FormulaC25H22BrClN2O4
Molecular Weight529.82 g/mol
Exact Mass528.05
IUPAC Name(2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@@H]3CN(C)c4cccc(c4)[C@H]3[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H22BrClN2O4/c1-29-12-17-20(13-4-3-5-16(29)10-13)25(14-6-8-15(26)9-7-14)24(31,22(17)30)21-18(33-25)11-19(27)28-23(21)32-2/h3-11,17,20,22,30-31H,12H2,1-2H3/t17-,20-,22-,24+,25+/m1/s1
InChIKeyOGSQZNBTRIIDAZ-UUZKZGARSA-N
XLogP4.21
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol?
The IUPAC name of (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol (CID 129180083) is (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol.
What is the SMILES notation for (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol?
The canonical SMILES for (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@@H]3CN(C)c4cccc(c4)[C@H]3[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol?
The InChIKey is OGSQZNBTRIIDAZ-UUZKZGARSA-N. The full InChI is InChI=1S/C25H22BrClN2O4/c1-29-12-17-20(13-4-3-5-16(29)10-13)25(14-6-8-15(26)9-7-14)24(31,22(17)30)21-18(33-25)11-19(27)28-23(21)32-2/h3-11,17,20,22,30-31H,12H2,1-2H3/t17-,20-,22-,24+,25+/m1/s1.
What are the key properties of (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol?
(2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol has a molecular weight of 529.82 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,11S,12R,13S)-3-(4-bromophenyl)-7-chloro-9-methoxy-15-methyl-4-oxa-8,15-diazapentacyclo[14.3.1.02,13.03,11.05,10]icosa-1(20),5,7,9,16,18-hexaene-11,12-diol is sourced from PubChem (CID 129180083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).