(5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide

C22H29ClFN3O2 — CID 170580812

IUPAC(5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide
SMILESCc1c(Cl)ccc(F)c1[C@H](NC(=O)[C@@H]1C[C@@H](C)[C@@]2(C1)NCNC2=O)C1CCCC1
InChIInChI=1S/C22H29ClFN3O2/c1-12-9-15(10-22(12)21(29)25-11-26-22)20(28)27-19(14-5-3-4-6-14)18-13(2)16(23)7-8-17(18)24/h7-8,12,14-15,19,26H,3-6,9-11H2,1-2H3,(H,25,29)(H,27,28)/t12-,15-,19-,22-/m1/s1
InChIKeyDSQXMJVNZXBDLY-QVWCWGKGSA-N
MW421.94 g/mol
LogP3.60
Rot. Bonds4

About (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide

(5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide (PubChem CID 170580812) has the molecular formula C22H29ClFN3O2 and a molecular weight of 421.94 g/mol. Its IUPAC name is (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide
PubChem CID170580812
Molecular FormulaC22H29ClFN3O2
Molecular Weight421.94 g/mol
Exact Mass421.19
IUPAC Name(5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide
SMILESCc1c(Cl)ccc(F)c1[C@H](NC(=O)[C@@H]1C[C@@H](C)[C@@]2(C1)NCNC2=O)C1CCCC1
InChIInChI=1S/C22H29ClFN3O2/c1-12-9-15(10-22(12)21(29)25-11-26-22)20(28)27-19(14-5-3-4-6-14)18-13(2)16(23)7-8-17(18)24/h7-8,12,14-15,19,26H,3-6,9-11H2,1-2H3,(H,25,29)(H,27,28)/t12-,15-,19-,22-/m1/s1
InChIKeyDSQXMJVNZXBDLY-QVWCWGKGSA-N
XLogP3.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide (CID 170580812) is (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide is Cc1c(Cl)ccc(F)c1[C@H](NC(=O)[C@@H]1C[C@@H](C)[C@@]2(C1)NCNC2=O)C1CCCC1.
What is the InChIKey of (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide?
The InChIKey is DSQXMJVNZXBDLY-QVWCWGKGSA-N. The full InChI is InChI=1S/C22H29ClFN3O2/c1-12-9-15(10-22(12)21(29)25-11-26-22)20(28)27-19(14-5-3-4-6-14)18-13(2)16(23)7-8-17(18)24/h7-8,12,14-15,19,26H,3-6,9-11H2,1-2H3,(H,25,29)(H,27,28)/t12-,15-,19-,22-/m1/s1.
What are the key properties of (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide?
(5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide has a molecular weight of 421.94 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,9R)-N-[(R)-(3-chloro-6-fluoro-2-methylphenyl)-cyclopentylmethyl]-9-methyl-4-oxo-1,3-diazaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 170580812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).