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

C29H30ClF2N5O5 — CID 71260429

IUPACmethyl 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
SMILESCC[C@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)OC2=O)c2ncc([nH]2)-c2ccc(NC(=O)OC)cc2NC1=O
InChIInChI=1S/C29H30ClF2N5O5/c1-3-15-5-4-6-22(37-12-11-23(42-29(37)40)24-19(31)10-9-18(30)25(24)32)26-33-14-21(35-26)17-8-7-16(34-28(39)41-2)13-20(17)36-27(15)38/h7-10,13-15,22-23H,3-6,11-12H2,1-2H3,(H,33,35)(H,34,39)(H,36,38)/t15-,22-,23?/m0/s1
InChIKeyQDYGKJPYODUBLZ-ICVDZLAYSA-N
MW602.04 g/mol
LogP6.96
Rot. Bonds4

About 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

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 (PubChem CID 71260429) has the molecular formula C29H30ClF2N5O5 and a molecular weight of 602.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71260429
Molecular FormulaC29H30ClF2N5O5
Molecular Weight602.04 g/mol
Exact Mass601.19
IUPAC Namemethyl 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
SMILESCC[C@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)OC2=O)c2ncc([nH]2)-c2ccc(NC(=O)OC)cc2NC1=O
InChIInChI=1S/C29H30ClF2N5O5/c1-3-15-5-4-6-22(37-12-11-23(42-29(37)40)24-19(31)10-9-18(30)25(24)32)26-33-14-21(35-26)17-8-7-16(34-28(39)41-2)13-20(17)36-27(15)38/h7-10,13-15,22-23H,3-6,11-12H2,1-2H3,(H,33,35)(H,34,39)(H,36,38)/t15-,22-,23?/m0/s1
InChIKeyQDYGKJPYODUBLZ-ICVDZLAYSA-N
XLogP6.96
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.04
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)OC2=O)c2ncc([nH]2)-c2ccc(NC(=O)OC)cc2NC1=O.
What is the InChIKey of 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?
The InChIKey is QDYGKJPYODUBLZ-ICVDZLAYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O5/c1-3-15-5-4-6-22(37-12-11-23(42-29(37)40)24-19(31)10-9-18(30)25(24)32)26-33-14-21(35-26)17-8-7-16(34-28(39)41-2)13-20(17)36-27(15)38/h7-10,13-15,22-23H,3-6,11-12H2,1-2H3,(H,33,35)(H,34,39)(H,36,38)/t15-,22-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.04 g/mol, XLogP of 6.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71260429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).