3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid

C28H25FN4O4 — CID 89263307

IUPAC3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
SMILESC/C=C\c1c(F)cc2c(c1C)c(/C1=C/C=C\NCOC1)c(C(=O)O)n2Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C28H25FN4O4/c1-3-7-18-16(2)24-23(12-19(18)29)33(13-22-27(34)32-21-10-5-4-9-20(21)31-22)26(28(35)36)25(24)17-8-6-11-30-15-37-14-17/h3-12,30H,13-15H2,1-2H3,(H,32,34)(H,35,36)/b7-3-,11-6-,17-8+
InChIKeyZKPKJAWPKQZWSD-ABKLUABLSA-N
MW500.53 g/mol
LogP4.58
Rot. Bonds5

About 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid

3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid (PubChem CID 89263307) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
PubChem CID89263307
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
SMILESC/C=C\c1c(F)cc2c(c1C)c(/C1=C/C=C\NCOC1)c(C(=O)O)n2Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C28H25FN4O4/c1-3-7-18-16(2)24-23(12-19(18)29)33(13-22-27(34)32-21-10-5-4-9-20(21)31-22)26(28(35)36)25(24)17-8-6-11-30-15-37-14-17/h3-12,30H,13-15H2,1-2H3,(H,32,34)(H,35,36)/b7-3-,11-6-,17-8+
InChIKeyZKPKJAWPKQZWSD-ABKLUABLSA-N
XLogP4.58
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
The IUPAC name of 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid (CID 89263307) is 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid is C/C=C\c1c(F)cc2c(c1C)c(/C1=C/C=C\NCOC1)c(C(=O)O)n2Cc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
The InChIKey is ZKPKJAWPKQZWSD-ABKLUABLSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-3-7-18-16(2)24-23(12-19(18)29)33(13-22-27(34)32-21-10-5-4-9-20(21)31-22)26(28(35)36)25(24)17-8-6-11-30-15-37-14-17/h3-12,30H,13-15H2,1-2H3,(H,32,34)(H,35,36)/b7-3-,11-6-,17-8+.
What are the key properties of 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid is sourced from PubChem (CID 89263307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).