9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C27H28FN3O4S — CID 69084417

IUPAC9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1(N2CC3(CCN(S(=O)(=O)c4ccc(-c5ccc6cc(F)cnc6c5)cc4)CC3)OCC2=O)CC1
InChIInChI=1S/C27H28FN3O4S/c1-26(8-9-26)31-18-27(35-17-25(31)32)10-12-30(13-11-27)36(33,34)23-6-4-19(5-7-23)20-2-3-21-14-22(28)16-29-24(21)15-20/h2-7,14-16H,8-13,17-18H2,1H3
InChIKeyDYZJDVBMUBCHJW-UHFFFAOYSA-N
MW509.60 g/mol
LogP3.98
Rot. Bonds4

About 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69084417) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69084417
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC Name9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1(N2CC3(CCN(S(=O)(=O)c4ccc(-c5ccc6cc(F)cnc6c5)cc4)CC3)OCC2=O)CC1
InChIInChI=1S/C27H28FN3O4S/c1-26(8-9-26)31-18-27(35-17-25(31)32)10-12-30(13-11-27)36(33,34)23-6-4-19(5-7-23)20-2-3-21-14-22(28)16-29-24(21)15-20/h2-7,14-16H,8-13,17-18H2,1H3
InChIKeyDYZJDVBMUBCHJW-UHFFFAOYSA-N
XLogP3.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69084417) is 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1(N2CC3(CCN(S(=O)(=O)c4ccc(-c5ccc6cc(F)cnc6c5)cc4)CC3)OCC2=O)CC1.
What is the InChIKey of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DYZJDVBMUBCHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-26(8-9-26)31-18-27(35-17-25(31)32)10-12-30(13-11-27)36(33,34)23-6-4-19(5-7-23)20-2-3-21-14-22(28)16-29-24(21)15-20/h2-7,14-16H,8-13,17-18H2,1H3.
What are the key properties of 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 509.60 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69084417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).