methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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

C30H28ClF3N4O5 — CID 71260404

IUPACmethyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](N1CC[C@@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2cnc1F
InChIInChI=1S/C30H28ClF3N4O5/c1-15-4-3-5-23(38-11-10-24(43-30(38)41)25-21(32)9-8-20(31)26(25)33)19-12-16(14-35-27(19)34)18-7-6-17(36-29(40)42-2)13-22(18)37-28(15)39/h6-9,12-15,23-24H,3-5,10-11H2,1-2H3,(H,36,40)(H,37,39)/t15?,23-,24-/m0/s1
InChIKeyYYXRWVBPYLEYBG-GJZOWNOPSA-N
MW617.02 g/mol
LogP7.38
Rot. Bonds3

About methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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

methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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 (PubChem CID 71260404) has the molecular formula C30H28ClF3N4O5 and a molecular weight of 617.02 g/mol. Its IUPAC name is methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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
PubChem CID71260404
Molecular FormulaC30H28ClF3N4O5
Molecular Weight617.02 g/mol
Exact Mass616.17
IUPAC Namemethyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](N1CC[C@@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2cnc1F
InChIInChI=1S/C30H28ClF3N4O5/c1-15-4-3-5-23(38-11-10-24(43-30(38)41)25-21(32)9-8-20(31)26(25)33)19-12-16(14-35-27(19)34)18-7-6-17(36-29(40)42-2)13-22(18)37-28(15)39/h6-9,12-15,23-24H,3-5,10-11H2,1-2H3,(H,36,40)(H,37,39)/t15?,23-,24-/m0/s1
InChIKeyYYXRWVBPYLEYBG-GJZOWNOPSA-N
XLogP7.38
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.02
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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?
The IUPAC name of methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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 71260404) is methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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.
What is the SMILES notation for methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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?
The canonical SMILES for methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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 is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](N1CC[C@@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2cnc1F.
What is the InChIKey of methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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?
The InChIKey is YYXRWVBPYLEYBG-GJZOWNOPSA-N. The full InChI is InChI=1S/C30H28ClF3N4O5/c1-15-4-3-5-23(38-11-10-24(43-30(38)41)25-21(32)9-8-20(31)26(25)33)19-12-16(14-35-27(19)34)18-7-6-17(36-29(40)42-2)13-22(18)37-28(15)39/h6-9,12-15,23-24H,3-5,10-11H2,1-2H3,(H,36,40)(H,37,39)/t15?,23-,24-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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?
methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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 has a molecular weight of 617.02 g/mol, XLogP of 7.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[(6S)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-16-fluoro-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 is sourced from PubChem (CID 71260404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).