methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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

C30H27BrClFN4O4 — CID 123375748

IUPACmethyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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(N1CC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C30H27BrClFN4O4/c1-16-4-3-5-25(37-15-18(13-26(37)38)27-21(31)8-9-22(32)28(27)33)24-12-17(10-11-34-24)20-7-6-19(35-30(40)41-2)14-23(20)36-29(16)39/h6-14,16,25H,3-5,15H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyXHXHYSLQUPGOGY-UHFFFAOYSA-N
MW641.93 g/mol
LogP7.21
Rot. Bonds3

About methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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 123375748) has the molecular formula C30H27BrClFN4O4 and a molecular weight of 641.93 g/mol. Its IUPAC name is methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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 CID123375748
Molecular FormulaC30H27BrClFN4O4
Molecular Weight641.93 g/mol
Exact Mass640.09
IUPAC Namemethyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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(N1CC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C30H27BrClFN4O4/c1-16-4-3-5-25(37-15-18(13-26(37)38)27-21(31)8-9-22(32)28(27)33)24-12-17(10-11-34-24)20-7-6-19(35-30(40)41-2)14-23(20)36-29(16)39/h6-14,16,25H,3-5,15H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyXHXHYSLQUPGOGY-UHFFFAOYSA-N
XLogP7.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.93
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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 123375748) is methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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(N1CC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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 XHXHYSLQUPGOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClFN4O4/c1-16-4-3-5-25(37-15-18(13-26(37)38)27-21(31)8-9-22(32)28(27)33)24-12-17(10-11-34-24)20-7-6-19(35-30(40)41-2)14-23(20)36-29(16)39/h6-14,16,25H,3-5,15H2,1-2H3,(H,35,40)(H,36,39).
What are the key properties of methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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 641.93 g/mol, XLogP of 7.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[3-(6-bromo-3-chloro-2-fluorophenyl)-5-oxo-2H-pyrrol-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 123375748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).