(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone

C27H29FN2O5 — CID 58550721

IUPAC(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@@H](C)OC
InChIInChI=1S/C27H29FN2O5/c1-18(32-2)17-34-22-9-6-19(15-24(22)33-3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)21-8-7-20(28)16-23(21)35-27/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3/t18-/m1/s1
InChIKeyWHTFBKYNJVDLDH-GOSISDBHSA-N
MW480.54 g/mol
LogP4.56
Rot. Bonds6

About (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone (PubChem CID 58550721) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone.

Molecular Properties

Compound Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone
PubChem CID58550721
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@@H](C)OC
InChIInChI=1S/C27H29FN2O5/c1-18(32-2)17-34-22-9-6-19(15-24(22)33-3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)21-8-7-20(28)16-23(21)35-27/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3/t18-/m1/s1
InChIKeyWHTFBKYNJVDLDH-GOSISDBHSA-N
XLogP4.56
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone?
The IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone (CID 58550721) is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone.
What is the SMILES notation for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone?
The canonical SMILES for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@@H](C)OC.
What is the InChIKey of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone?
The InChIKey is WHTFBKYNJVDLDH-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-18(32-2)17-34-22-9-6-19(15-24(22)33-3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)21-8-7-20(28)16-23(21)35-27/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3/t18-/m1/s1.
What are the key properties of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone?
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone has a molecular weight of 480.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-2-methoxypropoxy]phenyl]methanone is sourced from PubChem (CID 58550721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).