N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid

C18H25BFN3O5 — CID 158301445

IUPACN-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)[C@@H](C)C(=O)N[C@@H]1C(=O)Nc2cccc(F)c2OC12CCOCC2
InChIInChI=1S/C18H25BFN3O5/c1-11(23(3)19(2)26)16(24)22-15-17(25)21-13-6-4-5-12(20)14(13)28-18(15)7-9-27-10-8-18/h4-6,11,15,26H,7-10H2,1-3H3,(H,21,25)(H,22,24)/t11-,15+/m0/s1
InChIKeyDUCUTAKWPOSQCB-XHDPSFHLSA-N
MW393.22 g/mol
LogP0.62
Rot. Bonds4

About N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid

N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid (PubChem CID 158301445) has the molecular formula C18H25BFN3O5 and a molecular weight of 393.22 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid
PubChem CID158301445
Molecular FormulaC18H25BFN3O5
Molecular Weight393.22 g/mol
Exact Mass393.19
IUPAC NameN-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)[C@@H](C)C(=O)N[C@@H]1C(=O)Nc2cccc(F)c2OC12CCOCC2
InChIInChI=1S/C18H25BFN3O5/c1-11(23(3)19(2)26)16(24)22-15-17(25)21-13-6-4-5-12(20)14(13)28-18(15)7-9-27-10-8-18/h4-6,11,15,26H,7-10H2,1-3H3,(H,21,25)(H,22,24)/t11-,15+/m0/s1
InChIKeyDUCUTAKWPOSQCB-XHDPSFHLSA-N
XLogP0.62
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic 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 N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid?
The IUPAC name of N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid (CID 158301445) is N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid.
What is the SMILES notation for N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid?
The canonical SMILES for N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid is CB(O)N(C)[C@@H](C)C(=O)N[C@@H]1C(=O)Nc2cccc(F)c2OC12CCOCC2.
What is the InChIKey of N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid?
The InChIKey is DUCUTAKWPOSQCB-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H25BFN3O5/c1-11(23(3)19(2)26)16(24)22-15-17(25)21-13-6-4-5-12(20)14(13)28-18(15)7-9-27-10-8-18/h4-6,11,15,26H,7-10H2,1-3H3,(H,21,25)(H,22,24)/t11-,15+/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid?
N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid has a molecular weight of 393.22 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-9-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl]amino]-1-oxopropan-2-yl]-N-dimethylboronamidic acid is sourced from PubChem (CID 158301445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).