methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

C17H22BrN3O5 — CID 71729905

IUPACmethyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@@H]1N2C(=O)NC(C)C
InChIInChI=1S/C17H22BrN3O5/c1-8(2)19-17(25)21-12-6-20-11(5-4-10(18)15(20)23)14(21)13(9(12)7-22)16(24)26-3/h4-5,8-9,12-14,22H,6-7H2,1-3H3,(H,19,25)/t9-,12-,13+,14+/m1/s1
InChIKeyLXZHMJZFICKWGJ-QQUHWDOBSA-N
MW428.28 g/mol
LogP0.87
Rot. Bonds3

About methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 71729905) has the molecular formula C17H22BrN3O5 and a molecular weight of 428.28 g/mol. Its IUPAC name is methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
PubChem CID71729905
Molecular FormulaC17H22BrN3O5
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Namemethyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@@H]1N2C(=O)NC(C)C
InChIInChI=1S/C17H22BrN3O5/c1-8(2)19-17(25)21-12-6-20-11(5-4-10(18)15(20)23)14(21)13(9(12)7-22)16(24)26-3/h4-5,8-9,12-14,22H,6-7H2,1-3H3,(H,19,25)/t9-,12-,13+,14+/m1/s1
InChIKeyLXZHMJZFICKWGJ-QQUHWDOBSA-N
XLogP0.87
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

(1R,9S,10S,11S)-10-(hydroxymethyl)-11-N-(2-methoxyethyl)-6-oxo-5-phenyl-12-N-propan-2-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54663718
methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54663009
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661539
methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664326
methyl (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-5-(4-methoxyphenyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661597
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123
methyl (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664342
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664625
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54663841
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 71729934
methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661162
methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661163

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 71729905) is methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.
What is the SMILES notation for methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@@H]1N2C(=O)NC(C)C.
What is the InChIKey of methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The InChIKey is LXZHMJZFICKWGJ-QQUHWDOBSA-N. The full InChI is InChI=1S/C17H22BrN3O5/c1-8(2)19-17(25)21-12-6-20-11(5-4-10(18)15(20)23)14(21)13(9(12)7-22)16(24)26-3/h4-5,8-9,12-14,22H,6-7H2,1-3H3,(H,19,25)/t9-,12-,13+,14+/m1/s1.
What are the key properties of methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 428.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,11S)-5-bromo-10-(hydroxymethyl)-6-oxo-12-(propan-2-ylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 71729905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).