6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone

C28H38BrN3O7 — CID 85202313

IUPAC6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
SMILESC=C1CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2ccc(O)c(Br)c2)C(=O)NC(C)C(=O)OC(C)CC(C)C1=O
InChIInChI=1S/C28H38BrN3O7/c1-14-10-16(3)25(35)30-18(5)27(37)32(7)22(13-20-8-9-23(33)21(29)12-20)26(36)31-19(6)28(38)39-17(4)11-15(2)24(14)34/h8-9,12,15-19,22,33H,1,10-11,13H2,2-7H3,(H,30,35)(H,31,36)
InChIKeyFQAPXMRHZCQORT-UHFFFAOYSA-N
MW608.53 g/mol
LogP2.66
Rot. Bonds2

About 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone

6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone (PubChem CID 85202313) has the molecular formula C28H38BrN3O7 and a molecular weight of 608.53 g/mol. Its IUPAC name is 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone.

Molecular Properties

Compound Name6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
PubChem CID85202313
Molecular FormulaC28H38BrN3O7
Molecular Weight608.53 g/mol
Exact Mass607.19
IUPAC Name6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone
SMILESC=C1CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2ccc(O)c(Br)c2)C(=O)NC(C)C(=O)OC(C)CC(C)C1=O
InChIInChI=1S/C28H38BrN3O7/c1-14-10-16(3)25(35)30-18(5)27(37)32(7)22(13-20-8-9-23(33)21(29)12-20)26(36)31-19(6)28(38)39-17(4)11-15(2)24(14)34/h8-9,12,15-19,22,33H,1,10-11,13H2,2-7H3,(H,30,35)(H,31,36)
InChIKeyFQAPXMRHZCQORT-UHFFFAOYSA-N
XLogP2.66
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone?
The IUPAC name of 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone (CID 85202313) is 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone.
What is the SMILES notation for 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone?
The canonical SMILES for 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone is C=C1CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2ccc(O)c(Br)c2)C(=O)NC(C)C(=O)OC(C)CC(C)C1=O.
What is the InChIKey of 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone?
The InChIKey is FQAPXMRHZCQORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN3O7/c1-14-10-16(3)25(35)30-18(5)27(37)32(7)22(13-20-8-9-23(33)21(29)12-20)26(36)31-19(6)28(38)39-17(4)11-15(2)24(14)34/h8-9,12,15-19,22,33H,1,10-11,13H2,2-7H3,(H,30,35)(H,31,36).
What are the key properties of 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone?
6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone has a molecular weight of 608.53 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-hydroxyphenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone is sourced from PubChem (CID 85202313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).