(3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C27H30FN3O5 — CID 176717722

IUPAC(3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESCNC(=O)C(CCC=O)N1Cc2ccc(CNC(=O)OCC3CC(c4ccccc4)C3)c(F)c2C1=O
InChIInChI=1S/C27H30FN3O5/c1-29-25(33)22(8-5-11-32)31-15-20-10-9-19(24(28)23(20)26(31)34)14-30-27(35)36-16-17-12-21(13-17)18-6-3-2-4-7-18/h2-4,6-7,9-11,17,21-22H,5,8,12-16H2,1H3,(H,29,33)(H,30,35)
InChIKeyRCCPYIXMAONHFJ-UHFFFAOYSA-N
MW495.55 g/mol
LogP3.30
Rot. Bonds10

About (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate

(3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 176717722) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

Compound Name(3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
PubChem CID176717722
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name(3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESCNC(=O)C(CCC=O)N1Cc2ccc(CNC(=O)OCC3CC(c4ccccc4)C3)c(F)c2C1=O
InChIInChI=1S/C27H30FN3O5/c1-29-25(33)22(8-5-11-32)31-15-20-10-9-19(24(28)23(20)26(31)34)14-30-27(35)36-16-17-12-21(13-17)18-6-3-2-4-7-18/h2-4,6-7,9-11,17,21-22H,5,8,12-16H2,1H3,(H,29,33)(H,30,35)
InChIKeyRCCPYIXMAONHFJ-UHFFFAOYSA-N
XLogP3.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The IUPAC name of (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 176717722) is (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate.
What is the SMILES notation for (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The canonical SMILES for (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate is CNC(=O)C(CCC=O)N1Cc2ccc(CNC(=O)OCC3CC(c4ccccc4)C3)c(F)c2C1=O.
What is the InChIKey of (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The InChIKey is RCCPYIXMAONHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-29-25(33)22(8-5-11-32)31-15-20-10-9-19(24(28)23(20)26(31)34)14-30-27(35)36-16-17-12-21(13-17)18-6-3-2-4-7-18/h2-4,6-7,9-11,17,21-22H,5,8,12-16H2,1H3,(H,29,33)(H,30,35).
What are the key properties of (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
(3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 495.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylcyclobutyl)methyl N-[[4-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 176717722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).