6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine

C18H21N5O — CID 71062731

IUPAC6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine
SMILESCC(C)n1ccc2cc(N3CCOc4ncnc(N)c4C3)ccc21
InChIInChI=1S/C18H21N5O/c1-12(2)23-6-5-13-9-14(3-4-16(13)23)22-7-8-24-18-15(10-22)17(19)20-11-21-18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,19,20,21)
InChIKeyKTDZHLKXDIIZQZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.99
Rot. Bonds2

About 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine

6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine (PubChem CID 71062731) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine.

Molecular Properties

Compound Name6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine
PubChem CID71062731
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine
SMILESCC(C)n1ccc2cc(N3CCOc4ncnc(N)c4C3)ccc21
InChIInChI=1S/C18H21N5O/c1-12(2)23-6-5-13-9-14(3-4-16(13)23)22-7-8-24-18-15(10-22)17(19)20-11-21-18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,19,20,21)
InChIKeyKTDZHLKXDIIZQZ-UHFFFAOYSA-N
XLogP2.99
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine?
The IUPAC name of 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine (CID 71062731) is 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine.
What is the SMILES notation for 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine?
The canonical SMILES for 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine is CC(C)n1ccc2cc(N3CCOc4ncnc(N)c4C3)ccc21.
What is the InChIKey of 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine?
The InChIKey is KTDZHLKXDIIZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12(2)23-6-5-13-9-14(3-4-16(13)23)22-7-8-24-18-15(10-22)17(19)20-11-21-18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,19,20,21).
What are the key properties of 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine?
6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine has a molecular weight of 323.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-propan-2-ylindol-5-yl)-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-4-amine is sourced from PubChem (CID 71062731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).