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

C28H27Cl2F2N5O5 — CID 71260377

About 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

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 (PubChem CID 71260377) has the molecular formula C28H27Cl2F2N5O5 and a molecular weight of 622.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71260377
• Molecular Formula: C28H27Cl2F2N5O5
• Molecular Weight: 622.46 g/mol
• Exact Mass: 621.14
• IUPAC Name: 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
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c(Cl)[nH]1
• InChI: InChI=1S/C28H27Cl2F2N5O5/c1-13-4-3-5-19(37-11-10-20(42-28(37)40)21-17(31)9-8-16(29)22(21)32)25-35-23(24(30)36-25)15-7-6-14(33-27(39)41-2)12-18(15)34-26(13)38/h6-9,12-13,19-20H,3-5,10-11H2,1-2H3,(H,33,39)(H,34,38)(H,35,36)/t13-,19+,20?/m1/s1
• InChIKey: HSCLRPZXAMVISS-LZXZIGIKSA-N
• XLogP: 7.22
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.46
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c(Cl)[nH]1.

What is the InChIKey of 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?

The InChIKey is HSCLRPZXAMVISS-LZXZIGIKSA-N. The full InChI is InChI=1S/C28H27Cl2F2N5O5/c1-13-4-3-5-19(37-11-10-20(42-28(37)40)21-17(31)9-8-16(29)22(21)32)25-35-23(24(30)36-25)15-7-6-14(33-27(39)41-2)12-18(15)34-26(13)38/h6-9,12-13,19-20H,3-5,10-11H2,1-2H3,(H,33,39)(H,34,38)(H,35,36)/t13-,19+,20?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 622.46 g/mol, XLogP of 7.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71260377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).