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

C23H22FN5O3 — CID 91464104

IUPAC7-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
SMILESCc1cc(-c2cc3c(cc2F)N2C(=O)OC(CN=O)C2C3)ccc1CNCc1cn[nH]c1
InChIInChI=1S/C23H22FN5O3/c1-13-4-15(2-3-16(13)11-25-8-14-9-26-27-10-14)18-5-17-6-21-22(12-28-31)32-23(30)29(21)20(17)7-19(18)24/h2-5,7,9-10,21-22,25H,6,8,11-12H2,1H3,(H,26,27)
InChIKeyXSSFIUKCUAOANW-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.83
Rot. Bonds7

About 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

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 (PubChem CID 91464104) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID91464104
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name7-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
SMILESCc1cc(-c2cc3c(cc2F)N2C(=O)OC(CN=O)C2C3)ccc1CNCc1cn[nH]c1
InChIInChI=1S/C23H22FN5O3/c1-13-4-15(2-3-16(13)11-25-8-14-9-26-27-10-14)18-5-17-6-21-22(12-28-31)32-23(30)29(21)20(17)7-19(18)24/h2-5,7,9-10,21-22,25H,6,8,11-12H2,1H3,(H,26,27)
InChIKeyXSSFIUKCUAOANW-UHFFFAOYSA-N
XLogP3.83
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cc3c(cc2F)N2C(=O)OC(CN=O)C2C3)ccc1CNCc1cn[nH]c1.
What is the InChIKey of 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?
The InChIKey is XSSFIUKCUAOANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-13-4-15(2-3-16(13)11-25-8-14-9-26-27-10-14)18-5-17-6-21-22(12-28-31)32-23(30)29(21)20(17)7-19(18)24/h2-5,7,9-10,21-22,25H,6,8,11-12H2,1H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 435.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91464104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).