17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one

C33H31ClF2N4O2 — CID 126607085

IUPAC17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one
SMILESCc1[nH]c2cc3c(cc2c1C)-c1ccnc(c1)C(N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)CCCC(C)C(=O)N3
InChIInChI=1S/C33H31ClF2N4O2/c1-17-5-4-6-29(40-12-10-21(14-30(40)41)31-25(35)8-7-24(34)32(31)36)28-13-20(9-11-37-28)23-15-22-18(2)19(3)38-26(22)16-27(23)39-33(17)42/h7-9,11,13-17,29,38H,4-6,10,12H2,1-3H3,(H,39,42)
InChIKeyAFSLWHNVBZEIQG-UHFFFAOYSA-N
MW589.09 g/mol
LogP7.89
Rot. Bonds2

About 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one

17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one (PubChem CID 126607085) has the molecular formula C33H31ClF2N4O2 and a molecular weight of 589.09 g/mol. Its IUPAC name is 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one.

Molecular Properties

Compound Name17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one
PubChem CID126607085
Molecular FormulaC33H31ClF2N4O2
Molecular Weight589.09 g/mol
Exact Mass588.21
IUPAC Name17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one
SMILESCc1[nH]c2cc3c(cc2c1C)-c1ccnc(c1)C(N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)CCCC(C)C(=O)N3
InChIInChI=1S/C33H31ClF2N4O2/c1-17-5-4-6-29(40-12-10-21(14-30(40)41)31-25(35)8-7-24(34)32(31)36)28-13-20(9-11-37-28)23-15-22-18(2)19(3)38-26(22)16-27(23)39-33(17)42/h7-9,11,13-17,29,38H,4-6,10,12H2,1-3H3,(H,39,42)
InChIKeyAFSLWHNVBZEIQG-UHFFFAOYSA-N
XLogP7.89
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one with MolForge

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Related Compounds

(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 73053283
(10R,14S)-4-bromo-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 90060447
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(methylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 126606961
(10R,15S)-5-bromo-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one
CID 144566678
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118236076
(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060445
14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyrimidin-4-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 123260226
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyrimidin-4-ylmethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 146923244
methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-3-carboxylate
CID 90060624
(10R,14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060344
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 161098529
tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate
CID 126606974

Frequently Asked Questions

What is the IUPAC name of 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
The IUPAC name of 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one (CID 126607085) is 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one.
What is the SMILES notation for 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
The canonical SMILES for 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one is Cc1[nH]c2cc3c(cc2c1C)-c1ccnc(c1)C(N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)CCCC(C)C(=O)N3.
What is the InChIKey of 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
The InChIKey is AFSLWHNVBZEIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N4O2/c1-17-5-4-6-29(40-12-10-21(14-30(40)41)31-25(35)8-7-24(34)32(31)36)28-13-20(9-11-37-28)23-15-22-18(2)19(3)38-26(22)16-27(23)39-33(17)42/h7-9,11,13-17,29,38H,4-6,10,12H2,1-3H3,(H,39,42).
What are the key properties of 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one?
17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one has a molecular weight of 589.09 g/mol, XLogP of 7.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5,6,13-trimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one is sourced from PubChem (CID 126607085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).