methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C29H27F2N5O4 — CID 139268803

IUPACmethyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3F)c[n+]1[O-])c1nc-2c(C)[nH]1
InChIInChI=1S/C29H27F2N5O4/c1-16-27-19-12-11-18(33-29(38)40-2)14-23(19)34-25(37)9-4-3-6-20(28(32-16)35-27)24-13-10-17(15-36(24)39)26-21(30)7-5-8-22(26)31/h5,7-8,10-15,20H,3-4,6,9H2,1-2H3,(H,32,35)(H,33,38)(H,34,37)/t20-/m1/s1
InChIKeyMVWKKAFRZUSZCR-HXUWFJFHSA-N
MW547.56 g/mol
LogP5.79
Rot. Bonds3

About methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 139268803) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID139268803
Molecular FormulaC29H27F2N5O4
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Namemethyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3F)c[n+]1[O-])c1nc-2c(C)[nH]1
InChIInChI=1S/C29H27F2N5O4/c1-16-27-19-12-11-18(33-29(38)40-2)14-23(19)34-25(37)9-4-3-6-20(28(32-16)35-27)24-13-10-17(15-36(24)39)26-21(30)7-5-8-22(26)31/h5,7-8,10-15,20H,3-4,6,9H2,1-2H3,(H,32,35)(H,33,38)(H,34,37)/t20-/m1/s1
InChIKeyMVWKKAFRZUSZCR-HXUWFJFHSA-N
XLogP5.79
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 139268803) is methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3F)c[n+]1[O-])c1nc-2c(C)[nH]1.
What is the InChIKey of methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is MVWKKAFRZUSZCR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-16-27-19-12-11-18(33-29(38)40-2)14-23(19)34-25(37)9-4-3-6-20(28(32-16)35-27)24-13-10-17(15-36(24)39)26-21(30)7-5-8-22(26)31/h5,7-8,10-15,20H,3-4,6,9H2,1-2H3,(H,32,35)(H,33,38)(H,34,37)/t20-/m1/s1.
What are the key properties of methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 547.56 g/mol, XLogP of 5.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14R)-14-[5-(2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 139268803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).