N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

C27H26F2N4O2 — CID 135355002

IUPACN-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CC3)ccc2c1=O
InChIInChI=1S/C27H26F2N4O2/c28-18-1-3-22(21(29)10-18)33-14-20(24(34)19-2-4-23(30-25(19)33)32-5-6-32)26(35)31-27-11-15-7-16(12-27)9-17(8-15)13-27/h1-4,10,14-17H,5-9,11-13H2,(H,31,35)
InChIKeyGKTFNQHZNNQKNU-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.18
Rot. Bonds4

About N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 135355002) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID135355002
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC NameN-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CC3)ccc2c1=O
InChIInChI=1S/C27H26F2N4O2/c28-18-1-3-22(21(29)10-18)33-14-20(24(34)19-2-4-23(30-25(19)33)32-5-6-32)26(35)31-27-11-15-7-16(12-27)9-17(8-15)13-27/h1-4,10,14-17H,5-9,11-13H2,(H,31,35)
InChIKeyGKTFNQHZNNQKNU-UHFFFAOYSA-N
XLogP4.18
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 135355002) is N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CC3)ccc2c1=O.
What is the InChIKey of N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is GKTFNQHZNNQKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c28-18-1-3-22(21(29)10-18)33-14-20(24(34)19-2-4-23(30-25(19)33)32-5-6-32)26(35)31-27-11-15-7-16(12-27)9-17(8-15)13-27/h1-4,10,14-17H,5-9,11-13H2,(H,31,35).
What are the key properties of N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 135355002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).