N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide

C21H20FN3O4 — CID 37443076

IUPACN-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
SMILESO=C1O[C@H](C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)Cc2ccccc21
InChIInChI=1S/C21H20FN3O4/c22-15-5-7-16(8-6-15)23-21(28)25-11-9-24(10-12-25)19(26)18-13-14-3-1-2-4-17(14)20(27)29-18/h1-8,18H,9-13H2,(H,23,28)/t18-/m0/s1
InChIKeySLONTIVDMJBUNZ-SFHVURJKSA-N
MW397.41 g/mol
LogP2.28
Rot. Bonds2

About N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide

N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide (PubChem CID 37443076) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
PubChem CID37443076
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC NameN-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
SMILESO=C1O[C@H](C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)Cc2ccccc21
InChIInChI=1S/C21H20FN3O4/c22-15-5-7-16(8-6-15)23-21(28)25-11-9-24(10-12-25)19(26)18-13-14-3-1-2-4-17(14)20(27)29-18/h1-8,18H,9-13H2,(H,23,28)/t18-/m0/s1
InChIKeySLONTIVDMJBUNZ-SFHVURJKSA-N
XLogP2.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443470
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
CID 37443338
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43055458
(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690445
3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 51262959

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide (CID 37443076) is N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide is O=C1O[C@H](C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)Cc2ccccc21.
What is the InChIKey of N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is SLONTIVDMJBUNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-15-5-7-16(8-6-15)23-21(28)25-11-9-24(10-12-25)19(26)18-13-14-3-1-2-4-17(14)20(27)29-18/h1-8,18H,9-13H2,(H,23,28)/t18-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 37443076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).