(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide

C31H30BrN3O5 — CID 129138587

IUPAC(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
SMILESCOc1ccc(Cn2cc3c(n2)[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c4ccccc4)[C@]2(c2ccc(Br)cc2)O3)cc1
InChIInChI=1S/C31H30BrN3O5/c1-34(2)29(37)25-26(20-7-5-4-6-8-20)31(21-11-13-22(32)14-12-21)30(38,28(25)36)27-24(40-31)18-35(33-27)17-19-9-15-23(39-3)16-10-19/h4-16,18,25-26,28,36,38H,17H2,1-3H3/t25-,26-,28-,30+,31+/m1/s1
InChIKeyDCBXQOZLKKUBRY-ZTLBFRGQSA-N
MW604.50 g/mol
LogP4.04
Rot. Bonds6

About (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide

(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide (PubChem CID 129138587) has the molecular formula C31H30BrN3O5 and a molecular weight of 604.50 g/mol. Its IUPAC name is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide.

Molecular Properties

Compound Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
PubChem CID129138587
Molecular FormulaC31H30BrN3O5
Molecular Weight604.50 g/mol
Exact Mass603.14
IUPAC Name(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
SMILESCOc1ccc(Cn2cc3c(n2)[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c4ccccc4)[C@]2(c2ccc(Br)cc2)O3)cc1
InChIInChI=1S/C31H30BrN3O5/c1-34(2)29(37)25-26(20-7-5-4-6-8-20)31(21-11-13-22(32)14-12-21)30(38,28(25)36)27-24(40-31)18-35(33-27)17-19-9-15-23(39-3)16-10-19/h4-16,18,25-26,28,36,38H,17H2,1-3H3/t25-,26-,28-,30+,31+/m1/s1
InChIKeyDCBXQOZLKKUBRY-ZTLBFRGQSA-N
XLogP4.04
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
The IUPAC name of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide (CID 129138587) is (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide.
What is the SMILES notation for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
The canonical SMILES for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide is COc1ccc(Cn2cc3c(n2)[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c4ccccc4)[C@]2(c2ccc(Br)cc2)O3)cc1.
What is the InChIKey of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
The InChIKey is DCBXQOZLKKUBRY-ZTLBFRGQSA-N. The full InChI is InChI=1S/C31H30BrN3O5/c1-34(2)29(37)25-26(20-7-5-4-6-8-20)31(21-11-13-22(32)14-12-21)30(38,28(25)36)27-24(40-31)18-35(33-27)17-19-9-15-23(39-3)16-10-19/h4-16,18,25-26,28,36,38H,17H2,1-3H3/t25-,26-,28-,30+,31+/m1/s1.
What are the key properties of (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide?
(1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide has a molecular weight of 604.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10R,11R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide is sourced from PubChem (CID 129138587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).