2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C35H37ClFN3O2 — CID 66700667

IUPAC2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(c1ccc2c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC2)N1CCC2(CC1)CCN(c1ccc(F)cc1)CC2
InChIInChI=1S/C35H37ClFN3O2/c36-31-4-2-1-3-29(31)34(42)40(28-12-13-28)32-14-7-24-5-6-25(23-30(24)32)33(41)39-21-17-35(18-22-39)15-19-38(20-16-35)27-10-8-26(37)9-11-27/h1-6,8-11,23,28,32H,7,12-22H2
InChIKeyKJHSEOWSVMJJNY-UHFFFAOYSA-N
MW586.15 g/mol
LogP7.29
Rot. Bonds5

About 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66700667) has the molecular formula C35H37ClFN3O2 and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID66700667
Molecular FormulaC35H37ClFN3O2
Molecular Weight586.15 g/mol
Exact Mass585.26
IUPAC Name2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(c1ccc2c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC2)N1CCC2(CC1)CCN(c1ccc(F)cc1)CC2
InChIInChI=1S/C35H37ClFN3O2/c36-31-4-2-1-3-29(31)34(42)40(28-12-13-28)32-14-7-24-5-6-25(23-30(24)32)33(41)39-21-17-35(18-22-39)15-19-38(20-16-35)27-10-8-26(37)9-11-27/h1-6,8-11,23,28,32H,7,12-22H2
InChIKeyKJHSEOWSVMJJNY-UHFFFAOYSA-N
XLogP7.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66700667) is 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(c1ccc2c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC2)N1CCC2(CC1)CCN(c1ccc(F)cc1)CC2.
What is the InChIKey of 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is KJHSEOWSVMJJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN3O2/c36-31-4-2-1-3-29(31)34(42)40(28-12-13-28)32-14-7-24-5-6-25(23-30(24)32)33(41)39-21-17-35(18-22-39)15-19-38(20-16-35)27-10-8-26(37)9-11-27/h1-6,8-11,23,28,32H,7,12-22H2.
What are the key properties of 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 586.15 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-N-[6-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66700667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).