(6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H21BrF2N2O2 — CID 90021561

IUPAC(6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CO[C@@]2(CCN(Cc3ccc(Br)cc3F)C[C@H]2F)CN1C1CC1
InChIInChI=1S/C18H21BrF2N2O2/c19-13-2-1-12(15(20)7-13)8-22-6-5-18(16(21)9-22)11-23(14-3-4-14)17(24)10-25-18/h1-2,7,14,16H,3-6,8-11H2/t16-,18+/m1/s1
InChIKeyPLPJHWVBQVOTAX-AEFFLSMTSA-N
MW415.28 g/mol
LogP2.89
Rot. Bonds3

About (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 90021561) has the molecular formula C18H21BrF2N2O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID90021561
Molecular FormulaC18H21BrF2N2O2
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Name(6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CO[C@@]2(CCN(Cc3ccc(Br)cc3F)C[C@H]2F)CN1C1CC1
InChIInChI=1S/C18H21BrF2N2O2/c19-13-2-1-12(15(20)7-13)8-22-6-5-18(16(21)9-22)11-23(14-3-4-14)17(24)10-25-18/h1-2,7,14,16H,3-6,8-11H2/t16-,18+/m1/s1
InChIKeyPLPJHWVBQVOTAX-AEFFLSMTSA-N
XLogP2.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 90021561) is (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1CO[C@@]2(CCN(Cc3ccc(Br)cc3F)C[C@H]2F)CN1C1CC1.
What is the InChIKey of (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PLPJHWVBQVOTAX-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H21BrF2N2O2/c19-13-2-1-12(15(20)7-13)8-22-6-5-18(16(21)9-22)11-23(14-3-4-14)17(24)10-25-18/h1-2,7,14,16H,3-6,8-11H2/t16-,18+/m1/s1.
What are the key properties of (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 415.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11R)-9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-11-fluoro-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 90021561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).