4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C28H29F2N3O3 — CID 71270758

IUPAC4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(C(CO)c3c(F)cc(-c4ccc5cccnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C28H29F2N3O3/c29-22-12-20(19-4-3-18-2-1-9-31-24(18)14-19)13-23(30)27(22)25(15-34)32-10-7-28(8-11-32)17-33(21-5-6-21)26(35)16-36-28/h1-4,9,12-14,21,25,34H,5-8,10-11,15-17H2
InChIKeyJACUAQUJJLQAQT-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.07
Rot. Bonds5

About 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 71270758) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID71270758
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(C(CO)c3c(F)cc(-c4ccc5cccnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C28H29F2N3O3/c29-22-12-20(19-4-3-18-2-1-9-31-24(18)14-19)13-23(30)27(22)25(15-34)32-10-7-28(8-11-32)17-33(21-5-6-21)26(35)16-36-28/h1-4,9,12-14,21,25,34H,5-8,10-11,15-17H2
InChIKeyJACUAQUJJLQAQT-UHFFFAOYSA-N
XLogP4.07
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one 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-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 71270758) is 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(C(CO)c3c(F)cc(-c4ccc5cccnc5c4)cc3F)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JACUAQUJJLQAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c29-22-12-20(19-4-3-18-2-1-9-31-24(18)14-19)13-23(30)27(22)25(15-34)32-10-7-28(8-11-32)17-33(21-5-6-21)26(35)16-36-28/h1-4,9,12-14,21,25,34H,5-8,10-11,15-17H2.
What are the key properties of 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 493.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[1-(2,6-difluoro-4-quinolin-7-ylphenyl)-2-hydroxyethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 71270758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).