(4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C16H14BrClFN3O3 — CID 138678884

IUPAC(4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESC[C@@H]1CN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2CN1C(=O)O
InChIInChI=1S/C16H14BrClFN3O3/c1-7-4-22-8(5-21(7)16(23)24)6-25-11-3-20-14-9(15(11)22)2-10(18)12(17)13(14)19/h2-3,7-8H,4-6H2,1H3,(H,23,24)/t7-,8-/m1/s1
InChIKeyPKVDGHGELCURIV-HTQZYQBOSA-N
MW430.66 g/mol
LogP3.74
Rot. Bonds

About (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 138678884) has the molecular formula C16H14BrClFN3O3 and a molecular weight of 430.66 g/mol. Its IUPAC name is (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
PubChem CID138678884
Molecular FormulaC16H14BrClFN3O3
Molecular Weight430.66 g/mol
Exact Mass428.99
IUPAC Name(4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESC[C@@H]1CN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2CN1C(=O)O
InChIInChI=1S/C16H14BrClFN3O3/c1-7-4-22-8(5-21(7)16(23)24)6-25-11-3-20-14-9(15(11)22)2-10(18)12(17)13(14)19/h2-3,7-8H,4-6H2,1H3,(H,23,24)/t7-,8-/m1/s1
InChIKeyPKVDGHGELCURIV-HTQZYQBOSA-N
XLogP3.74
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The IUPAC name of (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 138678884) is (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.
What is the SMILES notation for (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The canonical SMILES for (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is C[C@@H]1CN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2CN1C(=O)O.
What is the InChIKey of (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The InChIKey is PKVDGHGELCURIV-HTQZYQBOSA-N. The full InChI is InChI=1S/C16H14BrClFN3O3/c1-7-4-22-8(5-21(7)16(23)24)6-25-11-3-20-14-9(15(11)22)2-10(18)12(17)13(14)19/h2-3,7-8H,4-6H2,1H3,(H,23,24)/t7-,8-/m1/s1.
What are the key properties of (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
(4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 430.66 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 138678884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).