methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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

C30H26BrClFN5O4 — CID 123390714

IUPACmethyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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(C)CCCC(n1ncc(-c3c(Br)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIInChI=1S/C30H26BrClFN5O4/c1-16-4-3-5-25(38-26(39)13-18(15-35-38)27-21(31)8-9-22(32)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)
InChIKeyNEHLLAYKPWEYRL-UHFFFAOYSA-N
MW654.92 g/mol
LogP7.05
Rot. Bonds3

About methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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 123390714) has the molecular formula C30H26BrClFN5O4 and a molecular weight of 654.92 g/mol. Its IUPAC name is methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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 CID123390714
Molecular FormulaC30H26BrClFN5O4
Molecular Weight654.92 g/mol
Exact Mass653.08
IUPAC Namemethyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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(C)CCCC(n1ncc(-c3c(Br)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIInChI=1S/C30H26BrClFN5O4/c1-16-4-3-5-25(38-26(39)13-18(15-35-38)27-21(31)8-9-22(32)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)
InChIKeyNEHLLAYKPWEYRL-UHFFFAOYSA-N
XLogP7.05
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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 123390714) is methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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(C)CCCC(n1ncc(-c3c(Br)ccc(Cl)c3F)cc1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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 NEHLLAYKPWEYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrClFN5O4/c1-16-4-3-5-25(38-26(39)13-18(15-35-38)27-21(31)8-9-22(32)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).
What are the key properties of methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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 654.92 g/mol, XLogP of 7.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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 123390714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).