[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone

C26H27FN2O6 — CID 58551007

IUPAC[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@@H](O)CO
InChIInChI=1S/C26H27FN2O6/c1-33-23-13-17(4-7-21(23)34-16-19(31)15-30)25(32)28-11-8-26(9-12-28)24-3-2-10-29(24)20-6-5-18(27)14-22(20)35-26/h2-7,10,13-14,19,30-31H,8-9,11-12,15-16H2,1H3/t19-/m0/s1
InChIKeyDXIPVZFQPSKMGZ-IBGZPJMESA-N
MW482.51 g/mol
LogP2.88
Rot. Bonds6

About [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone

[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (PubChem CID 58551007) has the molecular formula C26H27FN2O6 and a molecular weight of 482.51 g/mol. Its IUPAC name is [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
PubChem CID58551007
Molecular FormulaC26H27FN2O6
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@@H](O)CO
InChIInChI=1S/C26H27FN2O6/c1-33-23-13-17(4-7-21(23)34-16-19(31)15-30)25(32)28-11-8-26(9-12-28)24-3-2-10-29(24)20-6-5-18(27)14-22(20)35-26/h2-7,10,13-14,19,30-31H,8-9,11-12,15-16H2,1H3/t19-/m0/s1
InChIKeyDXIPVZFQPSKMGZ-IBGZPJMESA-N
XLogP2.88
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The IUPAC name of [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (CID 58551007) is [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.
What is the SMILES notation for [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The canonical SMILES for [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@@H](O)CO.
What is the InChIKey of [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The InChIKey is DXIPVZFQPSKMGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27FN2O6/c1-33-23-13-17(4-7-21(23)34-16-19(31)15-30)25(32)28-11-8-26(9-12-28)24-3-2-10-29(24)20-6-5-18(27)14-22(20)35-26/h2-7,10,13-14,19,30-31H,8-9,11-12,15-16H2,1H3/t19-/m0/s1.
What are the key properties of [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone has a molecular weight of 482.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is sourced from PubChem (CID 58551007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).