(3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde

C18H19N3O3 — CID 130445091

IUPAC(3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde
SMILESO=CN1CC[C@H](Oc2ccc3c(c2)N(c2cccnc2)CCO3)C1
InChIInChI=1S/C18H19N3O3/c22-13-20-7-5-16(12-20)24-15-3-4-18-17(10-15)21(8-9-23-18)14-2-1-6-19-11-14/h1-4,6,10-11,13,16H,5,7-9,12H2/t16-/m0/s1
InChIKeyPEJFDEPMYOVFRO-INIZCTEOSA-N
MW325.37 g/mol
LogP2.22
Rot. Bonds4

About (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde

(3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde (PubChem CID 130445091) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde
PubChem CID130445091
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde
SMILESO=CN1CC[C@H](Oc2ccc3c(c2)N(c2cccnc2)CCO3)C1
InChIInChI=1S/C18H19N3O3/c22-13-20-7-5-16(12-20)24-15-3-4-18-17(10-15)21(8-9-23-18)14-2-1-6-19-11-14/h1-4,6,10-11,13,16H,5,7-9,12H2/t16-/m0/s1
InChIKeyPEJFDEPMYOVFRO-INIZCTEOSA-N
XLogP2.22
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde?
The IUPAC name of (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde (CID 130445091) is (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde?
The canonical SMILES for (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde is O=CN1CC[C@H](Oc2ccc3c(c2)N(c2cccnc2)CCO3)C1.
What is the InChIKey of (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde?
The InChIKey is PEJFDEPMYOVFRO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-13-20-7-5-16(12-20)24-15-3-4-18-17(10-15)21(8-9-23-18)14-2-1-6-19-11-14/h1-4,6,10-11,13,16H,5,7-9,12H2/t16-/m0/s1.
What are the key properties of (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde?
(3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde has a molecular weight of 325.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 130445091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).