[(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate

C23H32FN3O6 — CID 90037686

IUPAC[(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate
SMILESCC(C[C@H](OC(N)=O)C(=O)NC1C(=O)Nc2ccc(F)cc2OC12CCOCC2)C(C)(C)C
InChIInChI=1S/C23H32FN3O6/c1-13(22(2,3)4)11-17(32-21(25)30)19(28)27-18-20(29)26-15-6-5-14(24)12-16(15)33-23(18)7-9-31-10-8-23/h5-6,12-13,17-18H,7-11H2,1-4H3,(H2,25,30)(H,26,29)(H,27,28)/t13?,17-,18?/m0/s1
InChIKeyQMJFGTUDYSQDSF-VXVMZULRSA-N
MW465.52 g/mol
LogP2.73
Rot. Bonds5

About [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate

[(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate (PubChem CID 90037686) has the molecular formula C23H32FN3O6 and a molecular weight of 465.52 g/mol. Its IUPAC name is [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate
PubChem CID90037686
Molecular FormulaC23H32FN3O6
Molecular Weight465.52 g/mol
Exact Mass465.23
IUPAC Name[(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate
SMILESCC(C[C@H](OC(N)=O)C(=O)NC1C(=O)Nc2ccc(F)cc2OC12CCOCC2)C(C)(C)C
InChIInChI=1S/C23H32FN3O6/c1-13(22(2,3)4)11-17(32-21(25)30)19(28)27-18-20(29)26-15-6-5-14(24)12-16(15)33-23(18)7-9-31-10-8-23/h5-6,12-13,17-18H,7-11H2,1-4H3,(H2,25,30)(H,26,29)(H,27,28)/t13?,17-,18?/m0/s1
InChIKeyQMJFGTUDYSQDSF-VXVMZULRSA-N
XLogP2.73
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate (CID 90037686) is [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate is CC(C[C@H](OC(N)=O)C(=O)NC1C(=O)Nc2ccc(F)cc2OC12CCOCC2)C(C)(C)C.
What is the InChIKey of [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate?
The InChIKey is QMJFGTUDYSQDSF-VXVMZULRSA-N. The full InChI is InChI=1S/C23H32FN3O6/c1-13(22(2,3)4)11-17(32-21(25)30)19(28)27-18-20(29)26-15-6-5-14(24)12-16(15)33-23(18)7-9-31-10-8-23/h5-6,12-13,17-18H,7-11H2,1-4H3,(H2,25,30)(H,26,29)(H,27,28)/t13?,17-,18?/m0/s1.
What are the key properties of [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate?
[(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate has a molecular weight of 465.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(8-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-3-yl)amino]-4,5,5-trimethyl-1-oxohexan-2-yl] carbamate is sourced from PubChem (CID 90037686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).