methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C35H38ClF2N4O9P — CID 123395639

IUPACmethyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCOP(=O)(CC(=O)N(CCC(=O)c1c(F)ccc(Cl)c1F)C1CC(=O)CC(C)C(=O)Nc2cc(NC(=O)OC)ccc2-c2ccnc1c2)OCC
InChIInChI=1S/C35H38ClF2N4O9P/c1-5-50-52(48,51-6-2)19-31(45)42(14-12-30(44)32-26(37)10-9-25(36)33(32)38)29-18-23(43)15-20(3)34(46)41-27-17-22(40-35(47)49-4)7-8-24(27)21-11-13-39-28(29)16-21/h7-11,13,16-17,20,29H,5-6,12,14-15,18-19H2,1-4H3,(H,40,47)(H,41,46)
InChIKeyHUJVKKXGOOKBRL-UHFFFAOYSA-N
MW763.13 g/mol
LogP7.20
Rot. Bonds12

About methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 123395639) has the molecular formula C35H38ClF2N4O9P and a molecular weight of 763.13 g/mol. Its IUPAC name is methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID123395639
Molecular FormulaC35H38ClF2N4O9P
Molecular Weight763.13 g/mol
Exact Mass762.20
IUPAC Namemethyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCOP(=O)(CC(=O)N(CCC(=O)c1c(F)ccc(Cl)c1F)C1CC(=O)CC(C)C(=O)Nc2cc(NC(=O)OC)ccc2-c2ccnc1c2)OCC
InChIInChI=1S/C35H38ClF2N4O9P/c1-5-50-52(48,51-6-2)19-31(45)42(14-12-30(44)32-26(37)10-9-25(36)33(32)38)29-18-23(43)15-20(3)34(46)41-27-17-22(40-35(47)49-4)7-8-24(27)21-11-13-39-28(29)16-21/h7-11,13,16-17,20,29H,5-6,12,14-15,18-19H2,1-4H3,(H,40,47)(H,41,46)
InChIKeyHUJVKKXGOOKBRL-UHFFFAOYSA-N
XLogP7.20
TPSA170.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.13
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 123395639) is methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is CCOP(=O)(CC(=O)N(CCC(=O)c1c(F)ccc(Cl)c1F)C1CC(=O)CC(C)C(=O)Nc2cc(NC(=O)OC)ccc2-c2ccnc1c2)OCC.
What is the InChIKey of methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is HUJVKKXGOOKBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF2N4O9P/c1-5-50-52(48,51-6-2)19-31(45)42(14-12-30(44)32-26(37)10-9-25(36)33(32)38)29-18-23(43)15-20(3)34(46)41-27-17-22(40-35(47)49-4)7-8-24(27)21-11-13-39-28(29)16-21/h7-11,13,16-17,20,29H,5-6,12,14-15,18-19H2,1-4H3,(H,40,47)(H,41,46).
What are the key properties of methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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 763.13 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-10-methyl-9,12-dioxo-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 123395639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).