(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H22F3N3O2 — CID 71064427

IUPAC(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESNCC1OC(=O)N2c3cc(F)c(-c4ccc(CNCC(F)CF)cc4)cc3C[C@@H]12
InChIInChI=1S/C21H22F3N3O2/c22-8-15(23)11-26-10-12-1-3-13(4-2-12)16-5-14-6-19-20(9-25)29-21(28)27(19)18(14)7-17(16)24/h1-5,7,15,19-20,26H,6,8-11,25H2/t15?,19-,20?/m0/s1
InChIKeyIDTMKNMRCSOCFN-YHDJDMAPSA-N
MW405.42 g/mol
LogP3.10
Rot. Bonds7

About (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 71064427) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID71064427
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESNCC1OC(=O)N2c3cc(F)c(-c4ccc(CNCC(F)CF)cc4)cc3C[C@@H]12
InChIInChI=1S/C21H22F3N3O2/c22-8-15(23)11-26-10-12-1-3-13(4-2-12)16-5-14-6-19-20(9-25)29-21(28)27(19)18(14)7-17(16)24/h1-5,7,15,19-20,26H,6,8-11,25H2/t15?,19-,20?/m0/s1
InChIKeyIDTMKNMRCSOCFN-YHDJDMAPSA-N
XLogP3.10
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S,3aS)-6-[4-[(cyanomethylamino)methyl]phenyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88543453
[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 59243331
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 163769132
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969847
7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91049289
(3aS)-7-fluoro-3-(hydroxymethyl)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 145470921
7-fluoro-6-[3-methyl-4-[(1H-pyrazol-4-ylmethylamino)methyl]phenyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91464104
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 67969963
6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90689538
(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 143980864
(3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241465
[(3S,3aS)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methylcarbamic acid
CID 87689845

Frequently Asked Questions

What is the IUPAC name of (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 71064427) is (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is NCC1OC(=O)N2c3cc(F)c(-c4ccc(CNCC(F)CF)cc4)cc3C[C@@H]12.
What is the InChIKey of (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is IDTMKNMRCSOCFN-YHDJDMAPSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c22-8-15(23)11-26-10-12-1-3-13(4-2-12)16-5-14-6-19-20(9-25)29-21(28)27(19)18(14)7-17(16)24/h1-5,7,15,19-20,26H,6,8-11,25H2/t15?,19-,20?/m0/s1.
What are the key properties of (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 405.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-(aminomethyl)-6-[4-[(2,3-difluoropropylamino)methyl]phenyl]-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 71064427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).