5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

C22H24N4O3 — CID 45270109

IUPAC5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIInChI=1S/C22H24N4O3/c1-25-8-10-26(11-9-25)20-16(4-3-7-23-20)21-24-18-13-15(28-2)12-17(14-5-6-14)19(18)22(27)29-21/h3-4,7,12-14H,5-6,8-11H2,1-2H3
InChIKeyDTMPPDFJHKREJI-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.89
Rot. Bonds4

About 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 45270109) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID45270109
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIInChI=1S/C22H24N4O3/c1-25-8-10-26(11-9-25)20-16(4-3-7-23-20)21-24-18-13-15(28-2)12-17(14-5-6-14)19(18)22(27)29-21/h3-4,7,12-14H,5-6,8-11H2,1-2H3
InChIKeyDTMPPDFJHKREJI-UHFFFAOYSA-N
XLogP2.89
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

AX-9657
CID 25205741
5-methyl-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 24999724
(R)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 25205745
5-ethyl-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 44517752
5-ethyl-7-methoxy-2-(2-(4-(2-methoxyethyl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 44627268
5-ethyl-7-methoxy-2-(2-(4-(2-morpholinoethyl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45267494
5-cyclobutyl-7-methoxy-2-(2-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45267536
3-(4-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperazin-1-yl)propanenitrile
CID 45268358
1-(3-(5-cyclopropyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 45268410
2-(4-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperazin-1-yl)acetic acid
CID 45268419
5-isopropyl-7-methoxy-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45269260
(S)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 45269268

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (CID 45270109) is 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is COc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1.
What is the InChIKey of 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is DTMPPDFJHKREJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-25-8-10-26(11-9-25)20-16(4-3-7-23-20)21-24-18-13-15(28-2)12-17(14-5-6-14)19(18)22(27)29-21/h3-4,7,12-14H,5-6,8-11H2,1-2H3.
What are the key properties of 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 392.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 45270109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).