LCZBWQBEAIHDSH-KRWDZBQOSA-N

Name: LCZBWQBEAIHDSH-KRWDZBQOSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₄H₂₆F₄N₂O₅ — CID 118169297

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

SMILESCOC(=O)CC[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)cc(F)c2O1

InChIInChI=1S/C24H26F4N2O5/c1-23(2,24(26,27)28)35-22(32)29-16-11-18(25)21-19(12-16)30(13-15-7-5-4-6-8-15)14-17(34-21)9-10-20(31)33-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1

InChIKeyLCZBWQBEAIHDSH-KRWDZBQOSA-N

MW498.47 g/mol

LogP5.44

Rot. Bonds7

About LCZBWQBEAIHDSH-KRWDZBQOSA-N

LCZBWQBEAIHDSH-KRWDZBQOSA-N (PubChem CID 118169297) has the molecular formula C₂₄H₂₆F₄N₂O₅ and a molecular weight of 498.47 g/mol. Its IUPAC name is methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Name	LCZBWQBEAIHDSH-KRWDZBQOSA-N
PubChem CID	118169297
Molecular Formula	C₂₄H₂₆F₄N₂O₅
Molecular Weight	498.47 g/mol
Exact Mass	498.18
IUPAC Name	methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
SMILES	COC(=O)CC[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)cc(F)c2O1
InChI	InChI=1S/C24H26F4N2O5/c1-23(2,24(26,27)28)35-22(32)29-16-11-18(25)21-19(12-16)30(13-15-7-5-4-6-8-15)14-17(34-21)9-10-20(31)33-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKey	LCZBWQBEAIHDSH-KRWDZBQOSA-N
XLogP	5.44
TPSA	77.10 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of LCZBWQBEAIHDSH-KRWDZBQOSA-N?

The IUPAC name of LCZBWQBEAIHDSH-KRWDZBQOSA-N (CID 118169297) is methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for LCZBWQBEAIHDSH-KRWDZBQOSA-N?

The canonical SMILES for LCZBWQBEAIHDSH-KRWDZBQOSA-N is COC(=O)CC[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)cc(F)c2O1.

What is the InChIKey of LCZBWQBEAIHDSH-KRWDZBQOSA-N?

The InChIKey is LCZBWQBEAIHDSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26F4N2O5/c1-23(2,24(26,27)28)35-22(32)29-16-11-18(25)21-19(12-16)30(13-15-7-5-4-6-8-15)14-17(34-21)9-10-20(31)33-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1.

What are the key properties of LCZBWQBEAIHDSH-KRWDZBQOSA-N?

LCZBWQBEAIHDSH-KRWDZBQOSA-N has a molecular weight of 498.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for LCZBWQBEAIHDSH-KRWDZBQOSA-N is sourced from PubChem (CID 118169297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118169297 — identifiers, structure, computed properties (public domain)

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