methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C29H32FN5O6 — CID 71260284

IUPACmethyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cccc(OC)c3F)OC1=O)c1ncc-2[nH]1
InChIInChI=1S/C29H32FN5O6/c1-16-6-4-8-22(35-13-12-23(41-29(35)38)19-7-5-9-24(39-2)25(19)30)26-31-15-21(33-26)18-11-10-17(32-28(37)40-3)14-20(18)34-27(16)36/h5,7,9-11,14-16,22-23H,4,6,8,12-13H2,1-3H3,(H,31,33)(H,32,37)(H,34,36)/t16-,22+,23?/m1/s1
InChIKeyWYWDTTOBVWLGMG-PWRVTVRBSA-N
MW565.60 g/mol
LogP5.79
Rot. Bonds4

About methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 71260284) has the molecular formula C29H32FN5O6 and a molecular weight of 565.60 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID71260284
Molecular FormulaC29H32FN5O6
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC Namemethyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cccc(OC)c3F)OC1=O)c1ncc-2[nH]1
InChIInChI=1S/C29H32FN5O6/c1-16-6-4-8-22(35-13-12-23(41-29(35)38)19-7-5-9-24(39-2)25(19)30)26-31-15-21(33-26)18-11-10-17(32-28(37)40-3)14-20(18)34-27(16)36/h5,7,9-11,14-16,22-23H,4,6,8,12-13H2,1-3H3,(H,31,33)(H,32,37)(H,34,36)/t16-,22+,23?/m1/s1
InChIKeyWYWDTTOBVWLGMG-PWRVTVRBSA-N
XLogP5.79
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate with MolForge

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Related Compounds

methyl N-[14-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78055911
methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260464
methyl N-[(10S,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260429
methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260443
methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123513516
methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123969270
methyl N-[(10R,14S)-17-chloro-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10-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 71260377
methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 144528036
methyl N-[(10R,14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 71260399
methyl N-[(10R,14S)-14-[(6R)-6-(6-bromo-3-chloro-2-fluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 71260348
methyl N-[(12E,15S)-15-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 71260387
methyl N-[(12E,15S)-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 71260451

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 71260284) is methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cccc(OC)c3F)OC1=O)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is WYWDTTOBVWLGMG-PWRVTVRBSA-N. The full InChI is InChI=1S/C29H32FN5O6/c1-16-6-4-8-22(35-13-12-23(41-29(35)38)19-7-5-9-24(39-2)25(19)30)26-31-15-21(33-26)18-11-10-17(32-28(37)40-3)14-20(18)34-27(16)36/h5,7,9-11,14-16,22-23H,4,6,8,12-13H2,1-3H3,(H,31,33)(H,32,37)(H,34,36)/t16-,22+,23?/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 565.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[6-(2-fluoro-3-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 71260284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).