(4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C31H31F3N6O2 — CID 167204222

About (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167204222) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167204222
• Molecular Formula: C31H31F3N6O2
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.25
• IUPAC Name: (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(N)cccc4F)c(F)c31)N1C[C@@H](C)NC[C@@H]1C(=O)N2C
• InChI: InChI=1S/C31H31F3N6O2/c1-14(2)25-26(15(3)9-10-36-25)40-27-17(11-19(33)23(24(27)34)22-18(32)7-6-8-20(22)35)28-29(31(40)42)38(5)30(41)21-12-37-16(4)13-39(21)28/h6-11,14,16,21,37H,12-13,35H2,1-5H3/t16-,21-/m1/s1
• InChIKey: HGNZNTKFYQMQKU-IIBYNOLFSA-N
• XLogP: 4.63
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167204222) is (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(N)cccc4F)c(F)c31)N1C[C@@H](C)NC[C@@H]1C(=O)N2C.

What is the InChIKey of (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is HGNZNTKFYQMQKU-IIBYNOLFSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-14(2)25-26(15(3)9-10-36-25)40-27-17(11-19(33)23(24(27)34)22-18(32)7-6-8-20(22)35)28-29(31(40)42)38(5)30(41)21-12-37-16(4)13-39(21)28/h6-11,14,16,21,37H,12-13,35H2,1-5H3/t16-,21-/m1/s1.

What are the key properties of (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 576.62 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167204222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).