2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one

C30H43FN4O3 — CID 46234854

IUPAC2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)C5CCOCC5)CC4)C3=O)c(F)c2)C1
InChIInChI=1S/C30H43FN4O3/c1-22-4-2-13-34(22)25-7-15-33(21-25)24-5-6-27(26(31)20-24)35-14-3-10-30(29(35)37)11-16-32(17-12-30)28(36)23-8-18-38-19-9-23/h5-6,20,22-23,25H,2-4,7-19,21H2,1H3/t22-,25-/m0/s1
InChIKeyICTMQFIKZRATLG-DHLKQENFSA-N
MW526.70 g/mol
LogP4.05
Rot. Bonds4

About 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one

2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46234854) has the molecular formula C30H43FN4O3 and a molecular weight of 526.70 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID46234854
Molecular FormulaC30H43FN4O3
Molecular Weight526.70 g/mol
Exact Mass526.33
IUPAC Name2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)C5CCOCC5)CC4)C3=O)c(F)c2)C1
InChIInChI=1S/C30H43FN4O3/c1-22-4-2-13-34(22)25-7-15-33(21-25)24-5-6-27(26(31)20-24)35-14-3-10-30(29(35)37)11-16-32(17-12-30)28(36)23-8-18-38-19-9-23/h5-6,20,22-23,25H,2-4,7-19,21H2,1H3/t22-,25-/m0/s1
InChIKeyICTMQFIKZRATLG-DHLKQENFSA-N
XLogP4.05
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one (CID 46234854) is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)C5CCOCC5)CC4)C3=O)c(F)c2)C1.
What is the InChIKey of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is ICTMQFIKZRATLG-DHLKQENFSA-N. The full InChI is InChI=1S/C30H43FN4O3/c1-22-4-2-13-34(22)25-7-15-33(21-25)24-5-6-27(26(31)20-24)35-14-3-10-30(29(35)37)11-16-32(17-12-30)28(36)23-8-18-38-19-9-23/h5-6,20,22-23,25H,2-4,7-19,21H2,1H3/t22-,25-/m0/s1.
What are the key properties of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one?
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 526.70 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 46234854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).