(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one

C21H23ClF2N6O — CID 67972111

IUPAC(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one
SMILESNc1ncnc(N2CCC[C@@H](N3CC=CC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H23ClF2N6O/c22-13-8-14(23)10-15(9-13)28-17-5-1-2-7-30(21(17)31)16-4-3-6-29(11-16)20-18(24)19(25)26-12-27-20/h1-2,8-10,12,16-17,28H,3-7,11H2,(H2,25,26,27)/t16-,17-/m1/s1
InChIKeyIZUGRDGGPVZOSN-IAGOWNOFSA-N
MW448.91 g/mol
LogP3.23
Rot. Bonds4

About (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one

(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one (PubChem CID 67972111) has the molecular formula C21H23ClF2N6O and a molecular weight of 448.91 g/mol. Its IUPAC name is (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one
PubChem CID67972111
Molecular FormulaC21H23ClF2N6O
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one
SMILESNc1ncnc(N2CCC[C@@H](N3CC=CC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H23ClF2N6O/c22-13-8-14(23)10-15(9-13)28-17-5-1-2-7-30(21(17)31)16-4-3-6-29(11-16)20-18(24)19(25)26-12-27-20/h1-2,8-10,12,16-17,28H,3-7,11H2,(H2,25,26,27)/t16-,17-/m1/s1
InChIKeyIZUGRDGGPVZOSN-IAGOWNOFSA-N
XLogP3.23
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one (CID 67972111) is (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one is Nc1ncnc(N2CCC[C@@H](N3CC=CC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is IZUGRDGGPVZOSN-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H23ClF2N6O/c22-13-8-14(23)10-15(9-13)28-17-5-1-2-7-30(21(17)31)16-4-3-6-29(11-16)20-18(24)19(25)26-12-27-20/h1-2,8-10,12,16-17,28H,3-7,11H2,(H2,25,26,27)/t16-,17-/m1/s1.
What are the key properties of (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one?
(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 448.91 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 67972111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).