(1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene

C20H18BrNO4 — CID 139053560

IUPAC(1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene
SMILESC[C@@H]1c2cc3c(cc2CN2CCc4c(cc5c(c4Br)OCO5)[C@@H]12)OCO3
InChIInChI=1S/C20H18BrNO4/c1-10-13-5-16-15(23-8-24-16)4-11(13)7-22-3-2-12-14(19(10)22)6-17-20(18(12)21)26-9-25-17/h4-6,10,19H,2-3,7-9H2,1H3/t10-,19-/m1/s1
InChIKeyXDQFTZSCVLPWMW-GIGQVBGESA-N
MW416.27 g/mol
LogP4.12
Rot. Bonds

About (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene

(1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene (PubChem CID 139053560) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene.

Molecular Properties

Compound Name(1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene
PubChem CID139053560
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name(1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene
SMILESC[C@@H]1c2cc3c(cc2CN2CCc4c(cc5c(c4Br)OCO5)[C@@H]12)OCO3
InChIInChI=1S/C20H18BrNO4/c1-10-13-5-16-15(23-8-24-16)4-11(13)7-22-3-2-12-14(19(10)22)6-17-20(18(12)21)26-9-25-17/h4-6,10,19H,2-3,7-9H2,1H3/t10-,19-/m1/s1
InChIKeyXDQFTZSCVLPWMW-GIGQVBGESA-N
XLogP4.12
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene?
The IUPAC name of (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene (CID 139053560) is (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene.
What is the SMILES notation for (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene?
The canonical SMILES for (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene is C[C@@H]1c2cc3c(cc2CN2CCc4c(cc5c(c4Br)OCO5)[C@@H]12)OCO3.
What is the InChIKey of (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene?
The InChIKey is XDQFTZSCVLPWMW-GIGQVBGESA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-10-13-5-16-15(23-8-24-16)4-11(13)7-22-3-2-12-14(19(10)22)6-17-20(18(12)21)26-9-25-17/h4-6,10,19H,2-3,7-9H2,1H3/t10-,19-/m1/s1.
What are the key properties of (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene?
(1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene has a molecular weight of 416.27 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,24R)-9-bromo-24-methyl-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene is sourced from PubChem (CID 139053560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).