methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate

C30H26ClF2N5O4 — CID 90060516

IUPACmethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1ncc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIInChI=1S/C30H26ClF2N5O4/c1-16-4-3-5-25(38-26(39)13-18(15-35-38)27-22(32)9-8-21(31)28(27)33)24-12-17(10-11-34-24)20-7-6-19(36-30(41)42-2)14-23(20)37-29(16)40/h6-16,25H,3-5H2,1-2H3,(H,36,41)(H,37,40)/t16-,25+/m1/s1
InChIKeyHXEKGJHLQWBYKJ-CPJLOUKISA-N
MW594.02 g/mol
LogP6.43
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate

methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate (PubChem CID 90060516) has the molecular formula C30H26ClF2N5O4 and a molecular weight of 594.02 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate
PubChem CID90060516
Molecular FormulaC30H26ClF2N5O4
Molecular Weight594.02 g/mol
Exact Mass593.16
IUPAC Namemethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1ncc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIInChI=1S/C30H26ClF2N5O4/c1-16-4-3-5-25(38-26(39)13-18(15-35-38)27-22(32)9-8-21(31)28(27)33)24-12-17(10-11-34-24)20-7-6-19(36-30(41)42-2)14-23(20)37-29(16)40/h6-16,25H,3-5H2,1-2H3,(H,36,41)(H,37,40)/t16-,25+/m1/s1
InChIKeyHXEKGJHLQWBYKJ-CPJLOUKISA-N
XLogP6.43
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate (CID 90060516) is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1ncc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate?
The InChIKey is HXEKGJHLQWBYKJ-CPJLOUKISA-N. The full InChI is InChI=1S/C30H26ClF2N5O4/c1-16-4-3-5-25(38-26(39)13-18(15-35-38)27-22(32)9-8-21(31)28(27)33)24-12-17(10-11-34-24)20-7-6-19(36-30(41)42-2)14-23(20)37-29(16)40/h6-16,25H,3-5H2,1-2H3,(H,36,41)(H,37,40)/t16-,25+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate?
methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate has a molecular weight of 594.02 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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]carbamate is sourced from PubChem (CID 90060516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).