N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide

C22H28FN5O2 — CID 139324737

IUPACN-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)c1cc2ccc(F)cc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H28FN5O2/c1-14(29)25-21(24)19-12-15-2-3-16(23)13-20(15)27-22(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-13,17-18,26H,4-11H2,1H3,(H2,24,25,29)
InChIKeyFYJMNOTUHYLXGZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.57
Rot. Bonds4

About N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide

N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide (PubChem CID 139324737) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide.

Molecular Properties

Compound NameN-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide
PubChem CID139324737
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)c1cc2ccc(F)cc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H28FN5O2/c1-14(29)25-21(24)19-12-15-2-3-16(23)13-20(15)27-22(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-13,17-18,26H,4-11H2,1H3,(H2,24,25,29)
InChIKeyFYJMNOTUHYLXGZ-UHFFFAOYSA-N
XLogP2.57
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide?
The IUPAC name of N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide (CID 139324737) is N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide.
What is the SMILES notation for N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide?
The canonical SMILES for N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide is [H]/N=C(\NC(C)=O)c1cc2ccc(F)cc2nc1N1CCC(NC2CCOCC2)CC1.
What is the InChIKey of N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide?
The InChIKey is FYJMNOTUHYLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-14(29)25-21(24)19-12-15-2-3-16(23)13-20(15)27-22(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-13,17-18,26H,4-11H2,1H3,(H2,24,25,29).
What are the key properties of N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide?
N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide is sourced from PubChem (CID 139324737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).