methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C31H34ClF2N7O6 — CID 71260396

IUPACmethyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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)N[C@@H](C(=O)N1CC(O)C1)CCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc(N)c-2[nH]1
InChIInChI=1S/C31H34ClF2N7O6/c1-46-30(44)36-15-6-7-17-21(12-15)37-20(29(43)40-13-16(42)14-40)4-2-3-5-22(28-38-26(17)27(35)39-28)41-11-10-23(47-31(41)45)24-19(33)9-8-18(32)25(24)34/h6-9,12,16,20,22-23,37,42H,2-5,10-11,13-14,35H2,1H3,(H,36,44)(H,38,39)/t20-,22+,23?/m1/s1
InChIKeyJECSUGRAAZFFQB-PTCKQWLISA-N
MW674.11 g/mol
LogP4.95
Rot. Bonds4

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

methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 71260396) has the molecular formula C31H34ClF2N7O6 and a molecular weight of 674.11 g/mol. Its IUPAC name is methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID71260396
Molecular FormulaC31H34ClF2N7O6
Molecular Weight674.11 g/mol
Exact Mass673.22
IUPAC Namemethyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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)N[C@@H](C(=O)N1CC(O)C1)CCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc(N)c-2[nH]1
InChIInChI=1S/C31H34ClF2N7O6/c1-46-30(44)36-15-6-7-17-21(12-15)37-20(29(43)40-13-16(42)14-40)4-2-3-5-22(28-38-26(17)27(35)39-28)41-11-10-23(47-31(41)45)24-19(33)9-8-18(32)25(24)34/h6-9,12,16,20,22-23,37,42H,2-5,10-11,13-14,35H2,1H3,(H,36,44)(H,38,39)/t20-,22+,23?/m1/s1
InChIKeyJECSUGRAAZFFQB-PTCKQWLISA-N
XLogP4.95
TPSA175.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.11
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 71260396) is methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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)N[C@@H](C(=O)N1CC(O)C1)CCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc(N)c-2[nH]1.
What is the InChIKey of methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is JECSUGRAAZFFQB-PTCKQWLISA-N. The full InChI is InChI=1S/C31H34ClF2N7O6/c1-46-30(44)36-15-6-7-17-21(12-15)37-20(29(43)40-13-16(42)14-40)4-2-3-5-22(28-38-26(17)27(35)39-28)41-11-10-23(47-31(41)45)24-19(33)9-8-18(32)25(24)34/h6-9,12,16,20,22-23,37,42H,2-5,10-11,13-14,35H2,1H3,(H,36,44)(H,38,39)/t20-,22+,23?/m1/s1.
What are the key properties of methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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 674.11 g/mol, XLogP of 4.95, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,14S)-17-amino-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-(3-hydroxyazetidine-1-carbonyl)-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 71260396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).