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

C29H27ClFN5O7 — CID 126568158

IUPAC[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)O)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nc1
InChIInChI=1S/C29H27ClFN5O7/c1-42-19-8-7-18(32-14-19)13-22(34-25(37)16-3-5-17(6-4-16)33-27(39)40)26(38)36-12-2-11-29(15-36)23-21(35-28(41)43-29)10-9-20(30)24(23)31/h3-10,14,22,33H,2,11-13,15H2,1H3,(H,34,37)(H,35,41)(H,39,40)/t22-,29-/m0/s1
InChIKeyAXMBAWZALDFIHY-ZTOMLWHTSA-N
MW612.01 g/mol
LogP4.39
Rot. Bonds7

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

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 126568158) has the molecular formula C29H27ClFN5O7 and a molecular weight of 612.01 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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic 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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
PubChem CID126568158
Molecular FormulaC29H27ClFN5O7
Molecular Weight612.01 g/mol
Exact Mass611.16
IUPAC Name[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)O)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nc1
InChIInChI=1S/C29H27ClFN5O7/c1-42-19-8-7-18(32-14-19)13-22(34-25(37)16-3-5-17(6-4-16)33-27(39)40)26(38)36-12-2-11-29(15-36)23-21(35-28(41)43-29)10-9-20(30)24(23)31/h3-10,14,22,33H,2,11-13,15H2,1H3,(H,34,37)(H,35,41)(H,39,40)/t22-,29-/m0/s1
InChIKeyAXMBAWZALDFIHY-ZTOMLWHTSA-N
XLogP4.39
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.01
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic 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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid (CID 126568158) is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic 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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic 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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid is COc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)O)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nc1.
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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?
The InChIKey is AXMBAWZALDFIHY-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H27ClFN5O7/c1-42-19-8-7-18(32-14-19)13-22(34-25(37)16-3-5-17(6-4-16)33-27(39)40)26(38)36-12-2-11-29(15-36)23-21(35-28(41)43-29)10-9-20(30)24(23)31/h3-10,14,22,33H,2,11-13,15H2,1H3,(H,34,37)(H,35,41)(H,39,40)/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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 612.01 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 126568158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).