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

C27H29FN2O4 — CID 58550813

IUPAC[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC
InChIInChI=1S/C27H29FN2O4/c1-4-18(2)33-22-10-7-19(16-24(22)32-3)26(31)29-14-11-27(12-15-29)25-6-5-13-30(25)21-9-8-20(28)17-23(21)34-27/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyDJPLBADSIZNBAZ-GOSISDBHSA-N
MW464.54 g/mol
LogP5.33
Rot. Bonds5

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

[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (PubChem CID 58550813) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
PubChem CID58550813
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC
InChIInChI=1S/C27H29FN2O4/c1-4-18(2)33-22-10-7-19(16-24(22)32-3)26(31)29-14-11-27(12-15-29)25-6-5-13-30(25)21-9-8-20(28)17-23(21)34-27/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyDJPLBADSIZNBAZ-GOSISDBHSA-N
XLogP5.33
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone 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 [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (CID 58550813) is [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.
What is the SMILES notation for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The canonical SMILES for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC.
What is the InChIKey of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The InChIKey is DJPLBADSIZNBAZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-4-18(2)33-22-10-7-19(16-24(22)32-3)26(31)29-14-11-27(12-15-29)25-6-5-13-30(25)21-9-8-20(28)17-23(21)34-27/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone has a molecular weight of 464.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is sourced from PubChem (CID 58550813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).