(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C33H29ClF2N6O2 — CID 90060616

IUPAC(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(Nc3cccnn3)cc2NC1=O
InChIInChI=1S/C33H29ClF2N6O2/c1-19-4-2-5-28(42-15-12-21(17-30(42)43)31-25(35)10-9-24(34)32(31)36)27-16-20(11-14-37-27)23-8-7-22(18-26(23)40-33(19)44)39-29-6-3-13-38-41-29/h3,6-11,13-14,16-19,28H,2,4-5,12,15H2,1H3,(H,39,41)(H,40,44)/t19-,28+/m1/s1
InChIKeyQWMGKGHSOYXEJP-GDJIYFAZSA-N
MW615.08 g/mol
LogP7.33
Rot. Bonds4

About (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 90060616) has the molecular formula C33H29ClF2N6O2 and a molecular weight of 615.08 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID90060616
Molecular FormulaC33H29ClF2N6O2
Molecular Weight615.08 g/mol
Exact Mass614.20
IUPAC Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(Nc3cccnn3)cc2NC1=O
InChIInChI=1S/C33H29ClF2N6O2/c1-19-4-2-5-28(42-15-12-21(17-30(42)43)31-25(35)10-9-24(34)32(31)36)27-16-20(11-14-37-27)23-8-7-22(18-26(23)40-33(19)44)39-29-6-3-13-38-41-29/h3,6-11,13-14,16-19,28H,2,4-5,12,15H2,1H3,(H,39,41)(H,40,44)/t19-,28+/m1/s1
InChIKeyQWMGKGHSOYXEJP-GDJIYFAZSA-N
XLogP7.33
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 90060616) is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.
What is the SMILES notation for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(Nc3cccnn3)cc2NC1=O.
What is the InChIKey of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is QWMGKGHSOYXEJP-GDJIYFAZSA-N. The full InChI is InChI=1S/C33H29ClF2N6O2/c1-19-4-2-5-28(42-15-12-21(17-30(42)43)31-25(35)10-9-24(34)32(31)36)27-16-20(11-14-37-27)23-8-7-22(18-26(23)40-33(19)44)39-29-6-3-13-38-41-29/h3,6-11,13-14,16-19,28H,2,4-5,12,15H2,1H3,(H,39,41)(H,40,44)/t19-,28+/m1/s1.
What are the key properties of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 615.08 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridazin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 90060616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).