9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H27ClFN3O2 — CID 72720993

IUPAC9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3ccc(-c4ccc5cc(Cl)cnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C27H27ClFN3O2/c28-22-11-20-3-1-19(13-25(20)30-14-22)18-2-4-21(24(29)12-18)15-31-9-7-27(8-10-31)17-32(23-5-6-23)26(33)16-34-27/h1-4,11-14,23H,5-10,15-17H2
InChIKeyJRSPMAUJWOKDNR-UHFFFAOYSA-N
MW479.98 g/mol
LogP5.05
Rot. Bonds4

About 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72720993) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72720993
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC Name9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3ccc(-c4ccc5cc(Cl)cnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C27H27ClFN3O2/c28-22-11-20-3-1-19(13-25(20)30-14-22)18-2-4-21(24(29)12-18)15-31-9-7-27(8-10-31)17-32(23-5-6-23)26(33)16-34-27/h1-4,11-14,23H,5-10,15-17H2
InChIKeyJRSPMAUJWOKDNR-UHFFFAOYSA-N
XLogP5.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72720993) is 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(Cc3ccc(-c4ccc5cc(Cl)cnc5c4)cc3F)CC2)CN1C1CC1.
What is the InChIKey of 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JRSPMAUJWOKDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c28-22-11-20-3-1-19(13-25(20)30-14-22)18-2-4-21(24(29)12-18)15-31-9-7-27(8-10-31)17-32(23-5-6-23)26(33)16-34-27/h1-4,11-14,23H,5-10,15-17H2.
What are the key properties of 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 479.98 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72720993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).