methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C31H30ClF3N6O7 — CID 91211464

IUPACmethyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn(C5CC5)c5cc(Cl)c(F)cc5c4=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C31H30ClF3N6O7/c1-47-30(45)37-12-18-14-41(31(46)48-18)17-8-23(34)27(24(35)9-17)39-6-4-38(5-7-39)26(42)13-36-29(44)20-15-40(16-2-3-16)25-11-21(32)22(33)10-19(25)28(20)43/h8-11,15-16,18H,2-7,12-14H2,1H3,(H,36,44)(H,37,45)
InChIKeyIYVLNZYIZCFUPA-UHFFFAOYSA-N
MW691.06 g/mol
LogP3.17
Rot. Bonds8

About methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 91211464) has the molecular formula C31H30ClF3N6O7 and a molecular weight of 691.06 g/mol. Its IUPAC name is methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID91211464
Molecular FormulaC31H30ClF3N6O7
Molecular Weight691.06 g/mol
Exact Mass690.18
IUPAC Namemethyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn(C5CC5)c5cc(Cl)c(F)cc5c4=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C31H30ClF3N6O7/c1-47-30(45)37-12-18-14-41(31(46)48-18)17-8-23(34)27(24(35)9-17)39-6-4-38(5-7-39)26(42)13-36-29(44)20-15-40(16-2-3-16)25-11-21(32)22(33)10-19(25)28(20)43/h8-11,15-16,18H,2-7,12-14H2,1H3,(H,36,44)(H,37,45)
InChIKeyIYVLNZYIZCFUPA-UHFFFAOYSA-N
XLogP3.17
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.06
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 91211464) is methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn(C5CC5)c5cc(Cl)c(F)cc5c4=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is IYVLNZYIZCFUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N6O7/c1-47-30(45)37-12-18-14-41(31(46)48-18)17-8-23(34)27(24(35)9-17)39-6-4-38(5-7-39)26(42)13-36-29(44)20-15-40(16-2-3-16)25-11-21(32)22(33)10-19(25)28(20)43/h8-11,15-16,18H,2-7,12-14H2,1H3,(H,36,44)(H,37,45).
What are the key properties of methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 691.06 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[4-[4-[2-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 91211464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).