[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

C29H26ClF2N5O6 — CID 155045090

IUPAC[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccncc2F)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C29H26ClF2N5O6/c1-36(28(41)42)18-5-3-16(4-6-18)25(38)34-22(13-17-9-11-33-14-20(17)31)26(39)37-12-2-10-29(15-37)23-21(35-27(40)43-29)8-7-19(30)24(23)32/h3-9,11,14,22H,2,10,12-13,15H2,1H3,(H,34,38)(H,35,40)(H,41,42)/t22-,29-/m0/s1
InChIKeyFFBFRGWSHAQEHW-ZTOMLWHTSA-N
MW614.01 g/mol
LogP4.55
Rot. Bonds6

About [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (PubChem CID 155045090) has the molecular formula C29H26ClF2N5O6 and a molecular weight of 614.01 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
PubChem CID155045090
Molecular FormulaC29H26ClF2N5O6
Molecular Weight614.01 g/mol
Exact Mass613.15
IUPAC Name[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccncc2F)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C29H26ClF2N5O6/c1-36(28(41)42)18-5-3-16(4-6-18)25(38)34-22(13-17-9-11-33-14-20(17)31)26(39)37-12-2-10-29(15-37)23-21(35-27(40)43-29)8-7-19(30)24(23)32/h3-9,11,14,22H,2,10,12-13,15H2,1H3,(H,34,38)(H,35,40)(H,41,42)/t22-,29-/m0/s1
InChIKeyFFBFRGWSHAQEHW-ZTOMLWHTSA-N
XLogP4.55
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.01
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (CID 155045090) is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccncc2F)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1.
What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The InChIKey is FFBFRGWSHAQEHW-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H26ClF2N5O6/c1-36(28(41)42)18-5-3-16(4-6-18)25(38)34-22(13-17-9-11-33-14-20(17)31)26(39)37-12-2-10-29(15-37)23-21(35-27(40)43-29)8-7-19(30)24(23)32/h3-9,11,14,22H,2,10,12-13,15H2,1H3,(H,34,38)(H,35,40)(H,41,42)/t22-,29-/m0/s1.
What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid has a molecular weight of 614.01 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155045090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).