2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid

C24H24FN3O3 — CID 175408597

IUPAC2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
SMILESNC1c2cc(C(=O)O)cc3c2C(N)(CCO3)C1c1cc2cc(F)ccc2n1CC1CC1
InChIInChI=1S/C24H24FN3O3/c25-15-3-4-17-13(7-15)9-18(28(17)11-12-1-2-12)21-22(26)16-8-14(23(29)30)10-19-20(16)24(21,27)5-6-31-19/h3-4,7-10,12,21-22H,1-2,5-6,11,26-27H2,(H,29,30)
InChIKeyGFDGYFSQELTENH-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.62
Rot. Bonds4

About 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid

2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid (PubChem CID 175408597) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid.

Molecular Properties

Compound Name2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
PubChem CID175408597
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
SMILESNC1c2cc(C(=O)O)cc3c2C(N)(CCO3)C1c1cc2cc(F)ccc2n1CC1CC1
InChIInChI=1S/C24H24FN3O3/c25-15-3-4-17-13(7-15)9-18(28(17)11-12-1-2-12)21-22(26)16-8-14(23(29)30)10-19-20(16)24(21,27)5-6-31-19/h3-4,7-10,12,21-22H,1-2,5-6,11,26-27H2,(H,29,30)
InChIKeyGFDGYFSQELTENH-UHFFFAOYSA-N
XLogP3.62
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
The IUPAC name of 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid (CID 175408597) is 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid.
What is the SMILES notation for 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
The canonical SMILES for 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid is NC1c2cc(C(=O)O)cc3c2C(N)(CCO3)C1c1cc2cc(F)ccc2n1CC1CC1.
What is the InChIKey of 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
The InChIKey is GFDGYFSQELTENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-15-3-4-17-13(7-15)9-18(28(17)11-12-1-2-12)21-22(26)16-8-14(23(29)30)10-19-20(16)24(21,27)5-6-31-19/h3-4,7-10,12,21-22H,1-2,5-6,11,26-27H2,(H,29,30).
What are the key properties of 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid is sourced from PubChem (CID 175408597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).