4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C24H22N6O2 — CID 74763435

IUPAC4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cc(C4CC4)c32)cn1
InChIInChI=1S/C24H22N6O2/c1-14-2-5-17(12-26-14)29-7-6-16-10-18(11-19(21(16)29)15-3-4-15)30-8-9-32-23-20(24(30)31)22(25)27-13-28-23/h2,5-7,10-13,15H,3-4,8-9H2,1H3,(H2,25,27,28)
InChIKeySMDZZBLDUNSAPD-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.62
Rot. Bonds3

About 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763435) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763435
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cc(C4CC4)c32)cn1
InChIInChI=1S/C24H22N6O2/c1-14-2-5-17(12-26-14)29-7-6-16-10-18(11-19(21(16)29)15-3-4-15)30-8-9-32-23-20(24(30)31)22(25)27-13-28-23/h2,5-7,10-13,15H,3-4,8-9H2,1H3,(H2,25,27,28)
InChIKeySMDZZBLDUNSAPD-UHFFFAOYSA-N
XLogP3.62
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763435) is 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cc(C4CC4)c32)cn1.
What is the InChIKey of 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is SMDZZBLDUNSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-14-2-5-17(12-26-14)29-7-6-16-10-18(11-19(21(16)29)15-3-4-15)30-8-9-32-23-20(24(30)31)22(25)27-13-28-23/h2,5-7,10-13,15H,3-4,8-9H2,1H3,(H2,25,27,28).
What are the key properties of 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 426.48 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[7-cyclopropyl-1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).