methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate

C27H30ClFN4O7 — CID 118478843

IUPACmethyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](C[C@H](C)OC)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
InChIKeyJDHKEVGLJFJXSG-ZDNGHDIGSA-N
MW577.01 g/mol
LogP4.26
Rot. Bonds7

About methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 118478843) has the molecular formula C27H30ClFN4O7 and a molecular weight of 577.01 g/mol. Its IUPAC name is methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID118478843
Molecular FormulaC27H30ClFN4O7
Molecular Weight577.01 g/mol
Exact Mass576.18
IUPAC Namemethyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](C[C@H](C)OC)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
InChIKeyJDHKEVGLJFJXSG-ZDNGHDIGSA-N
XLogP4.26
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.01
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate (CID 118478843) is methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](C[C@H](C)OC)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1.
What is the InChIKey of methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is JDHKEVGLJFJXSG-ZDNGHDIGSA-N. The full InChI is InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1.
What are the key properties of methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 577.01 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S,4S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-methoxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 118478843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).