13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C34H34Cl3F2N7O2 — CID 165158611

IUPAC13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CCC2C1
InChIInChI=1S/C34H34Cl3F2N7O2/c1-7-21(47)44-13-17(5)45-18(14-44)9-11-43(6)31-24-32(27(39)22(25(31)37)23-26(38)19(35)12-20(36)28(23)40)46(34(48)42-33(24)45)30-16(4)8-10-41-29(30)15(2)3/h7-8,10,12,15,17-18H,1,9,11,13-14,40H2,2-6H3
InChIKeyYFBIOLWARWPPQC-UHFFFAOYSA-N
MW717.05 g/mol
LogP7.13
Rot. Bonds4

About 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165158611) has the molecular formula C34H34Cl3F2N7O2 and a molecular weight of 717.05 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

Compound Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
PubChem CID165158611
Molecular FormulaC34H34Cl3F2N7O2
Molecular Weight717.05 g/mol
Exact Mass715.18
IUPAC Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CCC2C1
InChIInChI=1S/C34H34Cl3F2N7O2/c1-7-21(47)44-13-17(5)45-18(14-44)9-11-43(6)31-24-32(27(39)22(25(31)37)23-26(38)19(35)12-20(36)28(23)40)46(34(48)42-33(24)45)30-16(4)8-10-41-29(30)15(2)3/h7-8,10,12,15,17-18H,1,9,11,13-14,40H2,2-6H3
InChIKeyYFBIOLWARWPPQC-UHFFFAOYSA-N
XLogP7.13
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.05
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165158611) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.
What is the SMILES notation for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The canonical SMILES for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CCC2C1.
What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The InChIKey is YFBIOLWARWPPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl3F2N7O2/c1-7-21(47)44-13-17(5)45-18(14-44)9-11-43(6)31-24-32(27(39)22(25(31)37)23-26(38)19(35)12-20(36)28(23)40)46(34(48)42-33(24)45)30-16(4)8-10-41-29(30)15(2)3/h7-8,10,12,15,17-18H,1,9,11,13-14,40H2,2-6H3.
What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 717.05 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-3,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165158611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).