13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

About 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 165159183) has the molecular formula C33H34Cl2F2N8O2 and a molecular weight of 683.59 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

Compound Name	13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
PubChem CID	165159183
Molecular Formula	C33H34Cl2F2N8O2
Molecular Weight	683.59 g/mol
Exact Mass	682.21
IUPAC Name	13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
SMILES	C=CC(=O)N1CC2CCN(C)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChI	InChI=1S/C33H34Cl2F2N8O2/c1-7-21(46)43-14-18-9-11-42(6)30-23-31(44(18)13-17(43)5)41-33(47)45(29-16(4)8-10-39-27(29)15(2)3)32(23)40-28(25(30)37)22-24(36)19(34)12-20(35)26(22)38/h7-8,10,12,15,17-18H,1,9,11,13-14,38H2,2-6H3
InChIKey	VSIJNGOEJYNIDZ-UHFFFAOYSA-N
XLogP	5.87
TPSA	113.48 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 165159183) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

What is the SMILES notation for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The canonical SMILES for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CC2CCN(C)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The InChIKey is VSIJNGOEJYNIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F2N8O2/c1-7-21(46)43-14-18-9-11-42(6)30-23-31(44(18)13-17(43)5)41-33(47)45(29-16(4)8-10-39-27(29)15(2)3)32(23)40-28(25(30)37)22-24(36)19(34)12-20(35)26(22)38/h7-8,10,12,15,17-18H,1,9,11,13-14,38H2,2-6H3.

What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 683.59 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 165159183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).