N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide

C26H32BFN3O5- — CID 140852960

IUPACN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1F)[B-]1(NCC(=O)O1)OC2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C26H32BFN3O5/c1-7-20(26(4,5)6)31(25(34)18-11-15(2)10-16(3)12-18)30-24(33)19-9-8-17-14-35-27(22(17)23(19)28)29-13-21(32)36-27/h8-12,20,29H,7,13-14H2,1-6H3,(H,30,33)/q-1/t20-,27?/m1/s1
InChIKeyQXBAJDGHOBNPFF-ACVCQEAVSA-N
MW496.37 g/mol
LogP2.88
Rot. Bonds4

About N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide (PubChem CID 140852960) has the molecular formula C26H32BFN3O5- and a molecular weight of 496.37 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide
PubChem CID140852960
Molecular FormulaC26H32BFN3O5-
Molecular Weight496.37 g/mol
Exact Mass496.24
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1F)[B-]1(NCC(=O)O1)OC2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C26H32BFN3O5/c1-7-20(26(4,5)6)31(25(34)18-11-15(2)10-16(3)12-18)30-24(33)19-9-8-17-14-35-27(22(17)23(19)28)29-13-21(32)36-27/h8-12,20,29H,7,13-14H2,1-6H3,(H,30,33)/q-1/t20-,27?/m1/s1
InChIKeyQXBAJDGHOBNPFF-ACVCQEAVSA-N
XLogP2.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide (CID 140852960) is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide is CC[C@@H](N(NC(=O)c1ccc2c(c1F)[B-]1(NCC(=O)O1)OC2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide?
The InChIKey is QXBAJDGHOBNPFF-ACVCQEAVSA-N. The full InChI is InChI=1S/C26H32BFN3O5/c1-7-20(26(4,5)6)31(25(34)18-11-15(2)10-16(3)12-18)30-24(33)19-9-8-17-14-35-27(22(17)23(19)28)29-13-21(32)36-27/h8-12,20,29H,7,13-14H2,1-6H3,(H,30,33)/q-1/t20-,27?/m1/s1.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide has a molecular weight of 496.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-5'-fluoro-5-oxospiro[1-oxa-3-aza-2-boranuidacyclopentane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-4'-carbohydrazide is sourced from PubChem (CID 140852960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).