(3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C20H18FN5O4 — CID 145470991

IUPAC(3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCn1cc2c(n1)CN(c1cc3c(cc1F)N1C(=O)OC(COc4ccon4)[C@@H]1C3)C2
InChIInChI=1S/C20H18FN5O4/c1-24-7-12-8-25(9-14(12)22-24)16-4-11-5-17-18(10-28-19-2-3-29-23-19)30-20(27)26(17)15(11)6-13(16)21/h2-4,6-7,17-18H,5,8-10H2,1H3/t17-,18?/m0/s1
InChIKeyPTCFVAXEZMSJAV-ZENAZSQFSA-N
MW411.39 g/mol
LogP2.40
Rot. Bonds4

About (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 145470991) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID145470991
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name(3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCn1cc2c(n1)CN(c1cc3c(cc1F)N1C(=O)OC(COc4ccon4)[C@@H]1C3)C2
InChIInChI=1S/C20H18FN5O4/c1-24-7-12-8-25(9-14(12)22-24)16-4-11-5-17-18(10-28-19-2-3-29-23-19)30-20(27)26(17)15(11)6-13(16)21/h2-4,6-7,17-18H,5,8-10H2,1H3/t17-,18?/m0/s1
InChIKeyPTCFVAXEZMSJAV-ZENAZSQFSA-N
XLogP2.40
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(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
(5S)-3-[2,5-difluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-1,3-oxazolidin-2-one;(5R)-5-(2H-imidazol-4-yloxymethyl)-3-[2,3,5-trifluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-1,3-oxazolidin-2-one;(5R)-5-(1,2-oxazol-3-yloxymethyl)-3-[2,3,5-trifluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-1,3-oxazolidin-2-one;bis((5S)-5-(3-oxobutyl)-3-[2,3,5-trifluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-1,3-oxazolidin-2-one)
CID 160634264
(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987075
(3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 71064240
(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969883
(3R,3aS)-7-fluoro-3-(hydroxymethyl)-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969850
N-[[(3S,3aS)-7-fluoro-1-oxo-6-pyrrolo[3,4-b]pyridin-6-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987108
N-[[2-oxo-3-[2,3,5-trifluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89204437
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one
CID 22996047
[ethylperoxy-hydroperoxy-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)methyl] N-acetyl-N-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 140522941
(5R)-3-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-fluorophenyl]-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one
CID 57195364
(3S,3aS)-8-fluoro-3-[2-(1,2-oxazol-3-yl)ethyl]-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 160820125

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 145470991) is (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is Cn1cc2c(n1)CN(c1cc3c(cc1F)N1C(=O)OC(COc4ccon4)[C@@H]1C3)C2.
What is the InChIKey of (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is PTCFVAXEZMSJAV-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-24-7-12-8-25(9-14(12)22-24)16-4-11-5-17-18(10-28-19-2-3-29-23-19)30-20(27)26(17)15(11)6-13(16)21/h2-4,6-7,17-18H,5,8-10H2,1H3/t17-,18?/m0/s1.
What are the key properties of (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 411.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 145470991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).