15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C33H33ClFN7O3 — CID 166055992

About 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166055992) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 166055992
• Molecular Formula: C33H33ClFN7O3
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.23
• IUPAC Name: 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5cc(N)ccc5Cl)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C33H33ClFN7O3/c1-7-25(43)40-15-24-32(44)39(6)30-29(41(24)14-18(40)5)21-13-23(35)27(20-12-19(36)8-9-22(20)34)38-31(21)42(33(30)45)28-17(4)10-11-37-26(28)16(2)3/h7-13,16,18,24H,1,14-15,36H2,2-6H3
• InChIKey: UAGPRJUQXNEGOV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 117.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166055992) is 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5cc(N)ccc5Cl)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is UAGPRJUQXNEGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-7-25(43)40-15-24-32(44)39(6)30-29(41(24)14-18(40)5)21-13-23(35)27(20-12-19(36)8-9-22(20)34)38-31(21)42(33(30)45)28-17(4)10-11-37-26(28)16(2)3/h7-13,16,18,24H,1,14-15,36H2,2-6H3.

What are the key properties of 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 630.12 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166055992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).