N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

C21H16FN3O2 — CID 71728683

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFc1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1
InChIInChI=1S/C21H16FN3O2/c22-14-3-1-2-13(10-14)18-12-16-17(25-18)6-7-23-21(16)24-15-4-5-19-20(11-15)27-9-8-26-19/h1-7,10-12,25H,8-9H2,(H,23,24)
InChIKeyOJDPYDNMACGAPW-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.88
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 71728683) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
PubChem CID71728683
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFc1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1
InChIInChI=1S/C21H16FN3O2/c22-14-3-1-2-13(10-14)18-12-16-17(25-18)6-7-23-21(16)24-15-4-5-19-20(11-15)27-9-8-26-19/h1-7,10-12,25H,8-9H2,(H,23,24)
InChIKeyOJDPYDNMACGAPW-UHFFFAOYSA-N
XLogP4.88
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 71728683) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is Fc1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is OJDPYDNMACGAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c22-14-3-1-2-13(10-14)18-12-16-17(25-18)6-7-23-21(16)24-15-4-5-19-20(11-15)27-9-8-26-19/h1-7,10-12,25H,8-9H2,(H,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 361.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 71728683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).