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

C30H29BrClFN4O5 — CID 71260348

IUPACmethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(Br)ccc(Cl)c3F)OC1=O)c1ccnc-2c1
InChIInChI=1S/C30H29BrClFN4O5/c1-16-4-3-5-24(37-13-11-25(42-30(37)40)26-20(31)8-9-21(32)27(26)33)17-10-12-34-22(14-17)19-7-6-18(35-29(39)41-2)15-23(19)36-28(16)38/h6-10,12,14-16,24-25H,3-5,11,13H2,1-2H3,(H,35,39)(H,36,38)/t16-,24+,25-/m1/s1
InChIKeyIXGURSBYCWDOLE-VFRFXQOFSA-N
MW659.94 g/mol
LogP7.87
Rot. Bonds3

About 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

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 (PubChem CID 71260348) has the molecular formula C30H29BrClFN4O5 and a molecular weight of 659.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71260348
Molecular FormulaC30H29BrClFN4O5
Molecular Weight659.94 g/mol
Exact Mass658.10
IUPAC Namemethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(Br)ccc(Cl)c3F)OC1=O)c1ccnc-2c1
InChIInChI=1S/C30H29BrClFN4O5/c1-16-4-3-5-24(37-13-11-25(42-30(37)40)26-20(31)8-9-21(32)27(26)33)17-10-12-34-22(14-17)19-7-6-18(35-29(39)41-2)15-23(19)36-28(16)38/h6-10,12,14-16,24-25H,3-5,11,13H2,1-2H3,(H,35,39)(H,36,38)/t16-,24+,25-/m1/s1
InChIKeyIXGURSBYCWDOLE-VFRFXQOFSA-N
XLogP7.87
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.94
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(Br)ccc(Cl)c3F)OC1=O)c1ccnc-2c1.
What is the InChIKey of 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?
The InChIKey is IXGURSBYCWDOLE-VFRFXQOFSA-N. The full InChI is InChI=1S/C30H29BrClFN4O5/c1-16-4-3-5-24(37-13-11-25(42-30(37)40)26-20(31)8-9-21(32)27(26)33)17-10-12-34-22(14-17)19-7-6-18(35-29(39)41-2)15-23(19)36-28(16)38/h6-10,12,14-16,24-25H,3-5,11,13H2,1-2H3,(H,35,39)(H,36,38)/t16-,24+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 659.94 g/mol, XLogP of 7.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71260348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).