(4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid

C16H16BrN5O4 — CID 174185511

IUPAC(4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid
SMILESC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(Br)nc34)NC(=O)[C@H]2CN1C(=O)O
InChIInChI=1S/C16H16BrN5O4/c1-7-5-22-9(6-21(7)16(25)26)14(23)19-12-13(22)11-8(20(2)15(12)24)3-4-10(17)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,19,23)(H,25,26)/t7-,9-/m1/s1
InChIKeyLQFBCJVLEYTXHD-VXNVDRBHSA-N
MW422.24 g/mol
LogP1.21
Rot. Bonds

About (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid

(4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid (PubChem CID 174185511) has the molecular formula C16H16BrN5O4 and a molecular weight of 422.24 g/mol. Its IUPAC name is (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid
PubChem CID174185511
Molecular FormulaC16H16BrN5O4
Molecular Weight422.24 g/mol
Exact Mass421.04
IUPAC Name(4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid
SMILESC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(Br)nc34)NC(=O)[C@H]2CN1C(=O)O
InChIInChI=1S/C16H16BrN5O4/c1-7-5-22-9(6-21(7)16(25)26)14(23)19-12-13(22)11-8(20(2)15(12)24)3-4-10(17)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,19,23)(H,25,26)/t7-,9-/m1/s1
InChIKeyLQFBCJVLEYTXHD-VXNVDRBHSA-N
XLogP1.21
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid?
The IUPAC name of (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid (CID 174185511) is (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid.
What is the SMILES notation for (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid?
The canonical SMILES for (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid is C[C@@H]1CN2c3c(c(=O)n(C)c4ccc(Br)nc34)NC(=O)[C@H]2CN1C(=O)O.
What is the InChIKey of (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid?
The InChIKey is LQFBCJVLEYTXHD-VXNVDRBHSA-N. The full InChI is InChI=1S/C16H16BrN5O4/c1-7-5-22-9(6-21(7)16(25)26)14(23)19-12-13(22)11-8(20(2)15(12)24)3-4-10(17)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,19,23)(H,25,26)/t7-,9-/m1/s1.
What are the key properties of (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid?
(4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid has a molecular weight of 422.24 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid is sourced from PubChem (CID 174185511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).