(4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid

C32H32F2N6O5 — CID 174212353

IUPAC(4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid
SMILESCOc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)cc(C)nc2C(C)C)NC(=O)[C@H]2CN(C(=O)O)[C@H](C)CN12
InChIInChI=1S/C32H32F2N6O5/c1-14(2)24-27(15(3)10-16(4)35-24)40-29-18(11-20(34)25(36-29)23-19(33)8-7-9-22(23)45-6)28-26(31(40)42)37-30(41)21-13-38(32(43)44)17(5)12-39(21)28/h7-11,14,17,21H,12-13H2,1-6H3,(H,37,41)(H,43,44)/t17-,21-/m1/s1
InChIKeyPRNQQMAIMKFPDC-DYESRHJHSA-N
MW618.64 g/mol
LogP4.98
Rot. Bonds4

About (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid

(4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid (PubChem CID 174212353) has the molecular formula C32H32F2N6O5 and a molecular weight of 618.64 g/mol. Its IUPAC name is (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid
PubChem CID174212353
Molecular FormulaC32H32F2N6O5
Molecular Weight618.64 g/mol
Exact Mass618.24
IUPAC Name(4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid
SMILESCOc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)cc(C)nc2C(C)C)NC(=O)[C@H]2CN(C(=O)O)[C@H](C)CN12
InChIInChI=1S/C32H32F2N6O5/c1-14(2)24-27(15(3)10-16(4)35-24)40-29-18(11-20(34)25(36-29)23-19(33)8-7-9-22(23)45-6)28-26(31(40)42)37-30(41)21-13-38(32(43)44)17(5)12-39(21)28/h7-11,14,17,21H,12-13H2,1-6H3,(H,37,41)(H,43,44)/t17-,21-/m1/s1
InChIKeyPRNQQMAIMKFPDC-DYESRHJHSA-N
XLogP4.98
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?
The IUPAC name of (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid (CID 174212353) is (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid.
What is the SMILES notation for (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?
The canonical SMILES for (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid is COc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)cc(C)nc2C(C)C)NC(=O)[C@H]2CN(C(=O)O)[C@H](C)CN12.
What is the InChIKey of (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?
The InChIKey is PRNQQMAIMKFPDC-DYESRHJHSA-N. The full InChI is InChI=1S/C32H32F2N6O5/c1-14(2)24-27(15(3)10-16(4)35-24)40-29-18(11-20(34)25(36-29)23-19(33)8-7-9-22(23)45-6)28-26(31(40)42)37-30(41)21-13-38(32(43)44)17(5)12-39(21)28/h7-11,14,17,21H,12-13H2,1-6H3,(H,37,41)(H,43,44)/t17-,21-/m1/s1.
What are the key properties of (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?
(4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid has a molecular weight of 618.64 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-12-(4,6-dimethyl-2-propan-2-yl-3-pyridinyl)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid is sourced from PubChem (CID 174212353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).