4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H28FN3O2 — CID 72720679

IUPAC4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3ccc(-c4ccc5ccncc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C27H28FN3O2/c28-25-14-21(20-2-1-19-7-10-29-15-23(19)13-20)3-4-22(25)16-30-11-8-27(9-12-30)18-31(24-5-6-24)26(32)17-33-27/h1-4,7,10,13-15,24H,5-6,8-9,11-12,16-18H2
InChIKeyLVMKKEIZYFWJBG-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.40
Rot. Bonds4

About 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72720679) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72720679
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3ccc(-c4ccc5ccncc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C27H28FN3O2/c28-25-14-21(20-2-1-19-7-10-29-15-23(19)13-20)3-4-22(25)16-30-11-8-27(9-12-30)18-31(24-5-6-24)26(32)17-33-27/h1-4,7,10,13-15,24H,5-6,8-9,11-12,16-18H2
InChIKeyLVMKKEIZYFWJBG-UHFFFAOYSA-N
XLogP4.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72720679) is 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(Cc3ccc(-c4ccc5ccncc5c4)cc3F)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LVMKKEIZYFWJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-25-14-21(20-2-1-19-7-10-29-15-23(19)13-20)3-4-22(25)16-30-11-8-27(9-12-30)18-31(24-5-6-24)26(32)17-33-27/h1-4,7,10,13-15,24H,5-6,8-9,11-12,16-18H2.
What are the key properties of 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 445.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72720679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).