methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate

C17H21ClFN3O5 — CID 171845358

IUPACmethyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)F)NC(=O)c1cc(Cl)ccc1NC(=O)OC
InChIInChI=1S/C17H21ClFN3O5/c1-9(19)4-6-13(14(23)16(25)20-2)21-15(24)11-8-10(18)5-7-12(11)22-17(26)27-3/h5,7-9,13H,4,6H2,1-3H3,(H,20,25)(H,21,24)(H,22,26)/t9?,13-/m0/s1
InChIKeyVNLQXXFJLRVQQN-NCWAPJAISA-N
MW401.82 g/mol
LogP2.07
Rot. Bonds8

About methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate

methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate (PubChem CID 171845358) has the molecular formula C17H21ClFN3O5 and a molecular weight of 401.82 g/mol. Its IUPAC name is methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate
PubChem CID171845358
Molecular FormulaC17H21ClFN3O5
Molecular Weight401.82 g/mol
Exact Mass401.12
IUPAC Namemethyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate
SMILESCNC(=O)C(=O)[C@H](CCC(C)F)NC(=O)c1cc(Cl)ccc1NC(=O)OC
InChIInChI=1S/C17H21ClFN3O5/c1-9(19)4-6-13(14(23)16(25)20-2)21-15(24)11-8-10(18)5-7-12(11)22-17(26)27-3/h5,7-9,13H,4,6H2,1-3H3,(H,20,25)(H,21,24)(H,22,26)/t9?,13-/m0/s1
InChIKeyVNLQXXFJLRVQQN-NCWAPJAISA-N
XLogP2.07
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide
CID 171845332
5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide
CID 171845282
ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
CID 171640218
5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide
CID 171640148
5-chloro-N-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide;hydrochloride
CID 119713991
2-(4-aminopentanoylamino)-5-chloro-N-methylbenzamide
CID 120560026
5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
CID 171640268
5-chloro-N-hexan-3-yl-2-(propylamino)benzamide
CID 63498965
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate
CID 66737175
5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide
CID 171640191
5-chloro-N-(3-methylbutan-2-yl)-2-(propylamino)benzamide
CID 55042381

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate (CID 171845358) is methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate is CNC(=O)C(=O)[C@H](CCC(C)F)NC(=O)c1cc(Cl)ccc1NC(=O)OC.
What is the InChIKey of methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate?
The InChIKey is VNLQXXFJLRVQQN-NCWAPJAISA-N. The full InChI is InChI=1S/C17H21ClFN3O5/c1-9(19)4-6-13(14(23)16(25)20-2)21-15(24)11-8-10(18)5-7-12(11)22-17(26)27-3/h5,7-9,13H,4,6H2,1-3H3,(H,20,25)(H,21,24)(H,22,26)/t9?,13-/m0/s1.
What are the key properties of methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate?
methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate has a molecular weight of 401.82 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171845358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).