methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C32H28ClF2N3O4 — CID 139268713

IUPACmethyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C32H28ClF2N3O4/c1-18-5-3-8-24(28-14-9-21(17-38(28)41)29-26(34)13-12-25(33)30(29)35)20-7-4-6-19(15-20)23-11-10-22(36-32(40)42-2)16-27(23)37-31(18)39/h4,6-7,9-18,24H,3,5,8H2,1-2H3,(H,36,40)(H,37,39)/t18-,24+/m1/s1
InChIKeyMKZAKVVYLTYNQB-KOSHJBKYSA-N
MW592.04 g/mol
LogP7.65
Rot. Bonds3

About methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268713) has the molecular formula C32H28ClF2N3O4 and a molecular weight of 592.04 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139268713
Molecular FormulaC32H28ClF2N3O4
Molecular Weight592.04 g/mol
Exact Mass591.17
IUPAC Namemethyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C32H28ClF2N3O4/c1-18-5-3-8-24(28-14-9-21(17-38(28)41)29-26(34)13-12-25(33)30(29)35)20-7-4-6-19(15-20)23-11-10-22(36-32(40)42-2)16-27(23)37-31(18)39/h4,6-7,9-18,24H,3,5,8H2,1-2H3,(H,36,40)(H,37,39)/t18-,24+/m1/s1
InChIKeyMKZAKVVYLTYNQB-KOSHJBKYSA-N
XLogP7.65
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.04
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268713) is methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[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](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.
What is the InChIKey of methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is MKZAKVVYLTYNQB-KOSHJBKYSA-N. The full InChI is InChI=1S/C32H28ClF2N3O4/c1-18-5-3-8-24(28-14-9-21(17-38(28)41)29-26(34)13-12-25(33)30(29)35)20-7-4-6-19(15-20)23-11-10-22(36-32(40)42-2)16-27(23)37-31(18)39/h4,6-7,9-18,24H,3,5,8H2,1-2H3,(H,36,40)(H,37,39)/t18-,24+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 592.04 g/mol, XLogP of 7.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).