2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate

C19H21FN4O3 — CID 175388095

IUPAC2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate
SMILESCCC(COC(N)=O)Oc1ccc(F)cc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C19H21FN4O3/c1-2-14(10-26-19(22)25)27-17-6-4-13(20)9-12(17)7-11-3-5-16-15(8-11)18(21)24-23-16/h3-6,8-9,14H,2,7,10H2,1H3,(H2,22,25)(H3,21,23,24)
InChIKeySQMHGVUIJAZTDS-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.13
Rot. Bonds7

About 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate

2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate (PubChem CID 175388095) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate.

Molecular Properties

Compound Name2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate
PubChem CID175388095
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate
SMILESCCC(COC(N)=O)Oc1ccc(F)cc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C19H21FN4O3/c1-2-14(10-26-19(22)25)27-17-6-4-13(20)9-12(17)7-11-3-5-16-15(8-11)18(21)24-23-16/h3-6,8-9,14H,2,7,10H2,1H3,(H2,22,25)(H3,21,23,24)
InChIKeySQMHGVUIJAZTDS-UHFFFAOYSA-N
XLogP3.13
TPSA116.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate?
The IUPAC name of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate (CID 175388095) is 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate.
What is the SMILES notation for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate?
The canonical SMILES for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate is CCC(COC(N)=O)Oc1ccc(F)cc1Cc1ccc2[nH]nc(N)c2c1.
What is the InChIKey of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate?
The InChIKey is SQMHGVUIJAZTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-2-14(10-26-19(22)25)27-17-6-4-13(20)9-12(17)7-11-3-5-16-15(8-11)18(21)24-23-16/h3-6,8-9,14H,2,7,10H2,1H3,(H2,22,25)(H3,21,23,24).
What are the key properties of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate?
2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate has a molecular weight of 372.40 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-4-fluorophenoxy]butyl carbamate is sourced from PubChem (CID 175388095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).