2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C31H31ClFN3O2 — CID 59505463

IUPAC2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(c5ccc(F)cc5)CC4)C3)cc21)c1ccccc1Cl
InChIInChI=1S/C31H31ClFN3O2/c32-27-4-2-1-3-25(27)29(37)34-28-12-7-21-5-6-22(19-26(21)28)30(38)36-18-15-31(20-36)13-16-35(17-14-31)24-10-8-23(33)9-11-24/h1-6,8-11,19,28H,7,12-18,20H2,(H,34,37)
InChIKeyMBJICNWVLKKRBP-UHFFFAOYSA-N
MW532.06 g/mol
LogP6.03
Rot. Bonds4

About 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 59505463) has the molecular formula C31H31ClFN3O2 and a molecular weight of 532.06 g/mol. Its IUPAC name is 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID59505463
Molecular FormulaC31H31ClFN3O2
Molecular Weight532.06 g/mol
Exact Mass531.21
IUPAC Name2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(c5ccc(F)cc5)CC4)C3)cc21)c1ccccc1Cl
InChIInChI=1S/C31H31ClFN3O2/c32-27-4-2-1-3-25(27)29(37)34-28-12-7-21-5-6-22(19-26(21)28)30(38)36-18-15-31(20-36)13-16-35(17-14-31)24-10-8-23(33)9-11-24/h1-6,8-11,19,28H,7,12-18,20H2,(H,34,37)
InChIKeyMBJICNWVLKKRBP-UHFFFAOYSA-N
XLogP6.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 59505463) is 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(c5ccc(F)cc5)CC4)C3)cc21)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is MBJICNWVLKKRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O2/c32-27-4-2-1-3-25(27)29(37)34-28-12-7-21-5-6-22(19-26(21)28)30(38)36-18-15-31(20-36)13-16-35(17-14-31)24-10-8-23(33)9-11-24/h1-6,8-11,19,28H,7,12-18,20H2,(H,34,37).
What are the key properties of 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 532.06 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 59505463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).